Crystallographic Software Database
Last updated
28.12.2006
S
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SAL
Entered: Tue Jul 15 14:44:06 DFT 1997
Operating systems: Linux.
Type: Source, Binary.
Description: Scientific Applications on Linux references.
References: http://SAL.KachinaTech.COM/
SAM
Entered: Mon Jan 6 13:16:39 NFT 1997
Operating systems: Unix.
Application fields: Biology.
Description: Sequence Alignment and Modeling System
References: SAM:
Sequence Alignment and Modeling System
SAPI
Entered: Tue Dec 11 17:45:44 NFT 2001
Operating systems: Windows.
Type: Binary.
Languages: Fortran.
Distribution: Free academic
Application fields: Structure determination.
Description: Multan-based program package. i. Random-starting
multisolition
direct methods ii.Automatic Patterson analysis for
heavy-atom containing
structures iii.Combination of Patterson and
direct methods iv.Automatic
detection and solution of superstructures
v.Resoving enantiomorphous phase
ambiguity vi.Solving heavy-atom
substructures for proteins
References:
http://cryst.iphy.ac.cn/Project/cata_program/program.html#SAPI
SASdata analysis from biological macromolecules
Entered: Thu May 9 8:48:57 DFT 2003
Operating systems: Unix, Windows
Distribution: Free
Application fields: Structure determination, biology
Description: All That SAS - a data analysis program suite freely available to the research
community by Dmitri I. Svergun, Michel H.J. Koch, Vladimir V. Volkov, Michael B. Kozin, Marc
Malfois, Peter V. Konarev, Maxim V. Petoukhov, Anna V. Sokolova
References: http://www.embl-hamburg.de/ExternalInfo/Research/Sax/program.html
SAS-OMEGA
Entered: Tue Sep 15 8:48:57 DFT 1998
Operating systems: Unix.
Type: Source.
Languages: Fortran.
Distribution: Free
Application fields: Structure determination.
Description: Program computes Hauptman's three-phase structure
invariant
estimate for SAS data [omega = ph(h)+ph(k)+ph(l)]. Program
Prequires 6 distinct magnitudes [E(h),E(k),E(l),E(-h),E(-k),
E(-l),
where h+k+l=0] and chemical composition of the cell.
References: ftp://ftp.lmcp.jussieu.fr/pub/sincris/software/structure/
SCANPS
Entered: Tue Jan 7 11:08:33 NFT 1997
Operating systems: , Irix.
Type: Binary.
Application fields: Biology.
Description: protein sequence database scanning using
References: ftp://geoff.biop.ox.ac.uk
SCARESCROW
Entered: Mon Jan 6 13:17:11 NFT 1997
Operating systems: Unix.
Application fields: Biology, Graphics, visualization, virtual
reality.
Description: A graphics proram for the analysis and display
References:
SCARECROW information
SDP for Windows
Entered: Sun Apr 25 10:08:36 DFT 1999
Operating systems: Windows.
Type: Binary.
Languages: Fortran.
Distribution: Commercial
Application fields: Structure determination.
Description: Complete crystallographic software
package
for small molecule structures, including data
reduction, structure
solution and refinement, calculation
of derived parameters, real-time
interactive graphics,
presentation graphics and preparation of text
and tables
for publication. Windows 3.1,
Windows 95 and Windows
98.
References: http://www.bafrenz.com
SDS
Entered: Mon Jan 6 13:17:13 NFT 1997
Operating systems: .
Application fields: Structure determination.
Description: Ordinary Structure Refinement Program
References: SDS
SEQIO
Entered: Mon Jan 6 13:17:20 NFT 1997
Operating systems: .
Application fields: Biology.
Description: A Package for Reading and Writing Sequence Files
References: SEQIO:
A Package for Reading and Writing Sequence Files
SETOR
Entered: Mon Jan 6 13:17:51 NFT 1997
Operating systems: Irix.
Distribution: Commercial
Application fields: Biology, Graphics, visualization, virtual
reality.
Description: High-quality rendering of raster images of macromolecules.
References: Abstract
of J. Mol. Graphics and Setor license
SEXIE
Entered: Mon Jan 6 13:18:00 NFT 1997
Operating systems: .
Application fields: Chemistry.
Description: Calculation of Coordination Shells and Geometries
References: ftp://xena.llnl.gov/ftp
SHADE
Entered: Wes Dec 26 13:18:00 NFT 2006
Operating systems: .
Distribution: Free GNU License
Type: server, source.
Application fields: structure, biology
Description: Estimates anisotropic displacement parameters for hydrogen atoms by combining a rigid-body analysis of the non-hydrogen-atom anisotropic displacement parameters (ADPs) with a contribution from internal atomic motion.
Bibliography: JAC 2006, 39, 5, 757
Reference: http://shade.ki.ku.dk
SHADOW
Entered: Mon Jan 6 13:18:04 NFT 1997
Operating systems: .
Distribution: Free
Application fields: Chemistry, Minerals, Powder.
Description: Powder program. Peak fitting, see CCP14
References: CCP14
Program Suite
SHAPE
Entered: Thu Oct 21 10:05:37 DFT 1999
Operating systems: MacOS, Windows.
Type: Binary.
Distribution: Commercial
Application fields: Graphics, visualization, virtual reality.
Description: Drawing the external morphology (faces) of crystals
and quasi-crystals. Also drawing of sections of crystals.
The
Professional edition (Windows only) includes
two capabilities beyond
those of the standard edition:
quasi-crystals and sections/growth-zones.
References: http://www.shapesoftware.com/
SHARP
Entered: Mon Jan 21 10:08:48 NFT 2002
Operating systems: Irix, Linux.
Distribution: Free academic
Application fields: Biology.
Description: A Statistical Heavy Atom Refinement and Phasing
program
References: http://www.globalphasing.com/sharp/
SHELX-97
Entered: Fri Jun 5 10:45:26 DFT 1998
Operating systems: Unix, Windows, VMS, .
Languages: Fortran.
Distribution: Free academic
Application fields: Structure determination.
Description: Set of programs for crystal structure determination
from single-crystal diffraction data.
Runs on all systems including
DOS. See also SHELXS for PC versions.
References: http://shelx.uni-ac.gwdg.de/SHELX/
SHELXS
Entered: Fri Jun 5 10:43:18 DFT 1998
Operating systems: Windows.
Type: Binary.
Distribution: Free academic
Application fields: Structure determination.
Description: PC version (DOS and Windows) of the structure solution
program SHELXS-86 by G. Sheldrick.
Availability is restricted to
registered users only.
For registration as well as for versions for
others systems. see SHELX-97.
References: http://www.ucg.ie/cryst/shelx.htm
SIMPRO
Entered: Fri Mar 7 20:01:48 NFT 1997
Operating systems: Unix, Windows.
Type: Source, Binary.
Languages: Fortran.
Distribution: Free
Application fields: Structure determination, Diffraction, Materials
Science, Chemistry.
Bibliography: J.Ihringer, J. Appl. Cryst. 28, 618-619 (1995)
Description: Full Powder Pattern Fitting Program. Refinement
of multible phases, of the wave vector components of a modulated structures,
Lorentz polarisation...
References: SIMPRO
1.2
SIMREF
Entered: Fri Mar 7 20:01:35 NFT 1997
Operating systems: Unix, Windows.
Type: Source, Binary.
Languages: Fortran.
Distribution: Free
Application fields: Structure determination, Diffraction, Materials
Science, Chemistry.
Bibliography: J.K. Maichle, J. Ihringer, W. Prandl, J. Appl.
Cryst. 21, 22-27
Description: Simultaneous Rietveld Refinement with Multible Powder
Datasets.
References: SIMREF
2.4
SIR2002
Entered: Tue Sep 14 10:50:00 NFT 2004
Operating systems: Unix, Windows.
Type: Source.
Languages: Fortran.
Distribution: Free
Application fields: Biology, Structure.
Bibliography: J. Appl.Cryst. (2003), 36, 1103
Description: Ab initio resolution of macromolecular crystal structures.
References: http://www.ic.cnr.it/
SIR97
Entered: Tue Sep 13 9:47:06 DFT 2004
Operating systems: Unix, Windows.
Type: Source.
Languages: Fortran.
Distribution: Free academic
Application fields: Structure determination.
Description: Evolution of SIR92. Integrated package of computer
programs for the
solution and refinement of crystal structures using
single
crystal data.
References: http://www.ic.cnr.it/
SITCOM
Entered: Thu Dec 28 9:27:12 DFT 2006
Operating systems: Linux.
Type: Binary.
Languages: C
Distribution: Free
Application fields: bilology, macromolecular cristallography
Bibliography: JAC (2006), 39, 4, 618
Description:
Facilitates the comparison of macromolecular substructures from different sources for validation purposes and to construct a consensus model containing sites from different substructures
References: http://schneider.group.ifom-ieo-campus.it/sitcom
SImPA
Entered: Wed Apr 2 9:27:12 DFT 1997
Operating systems: Windows.
Type: Binary.
Languages: C++.
Distribution: Commercial
Application fields: Characterization, Diffraction, Graphics,
visualization, virtual reality, Minerals, Materials Science, Powder.
Description: SImPA(Simplified Imaging Plate Analysis / version
1.3)
provides the necessary tools to process a powder
X-ray
diffraction image recorded on a phosphor imaging
plate for further
analysis as follows:
(1) Image display and manipulation, e.g.
pixel
intensity readout, image enhancement and enlargement;
(2) Sample-to-plate distance calibration for the
analysis of the
X-ray diffraction image;
(3) Imaging plate orientation correction;
(4) Removal of spurious high intensity spots
(e.g. Bragg spots from
large single grains);
(5) Azimuthal summation of pixel intensities
for the construction of a
high signal-to-background intensity profile
as a function of the diffraction angle.
SImPA offers an easy-to-use
interface.
A working version of SImPA (version 1.3) is available
free
of charge for evaluation.
References: http://www.physics.uottawa.ca/~lpsd/simpa/simpa.htm
, mailto:serge@physics.uottawa.ca
SF2CNS
Entered: Tue Jan 7 16:36:00 NFT 2003
Operating Systems: All
Languages: Fortran
Type: Source
Distribution: Free
Description: general purpose program to calculate CNS-formatted
maps easily
References: sacha@lcm3b.uhp-nancy.fr
SPACER
Entered: Thu Jun 26 14:43:56 DFT 1997
Operating systems: Windows.
Languages: Turbo-Pascal.
Distribution: Free
Application fields: Topology, symmetry.
Bibliography: J. Appl. Cryst. (1997) 30, 187-181
Description: A program to display space-group information for
a conventional and nonconventional coordinate system
References: mailto: kstroz@us.edu.pl
SPASM
Entered: Mon Jan 21 12:27:30 NFT 2002
Operating systems: Unix.
Type: Source.
Languages: Perl.
Application fields: Biology.
Bibliography: JAC (2002) 35,1, 137-139
Description: Tool for pattern recognition in protein
structures
at the level of assemblies of individual
residues. See DEJAVU for
the same at the level of fold.
Exist as server (cgi-bin at http adresse)
and program (ftp adresse).
References: http://portray.bmc.uu.se/spasm
, ftp://xray.bmc.uu.se/pub/gerard/spasm
SPE
Entered: Mon Jan 6 13:20:20 NFT 1997
Operating systems: Windows.
Distribution: Free
Application fields: Topology, symmetry.
Description: Gives you immediate access to much of the information
which is available in the International Tables for Electron Crystallography,
on-line in your own PC.
References: mailto:max@softhard.sk
SPEC
Entered: Mon Jan 6 13:20:20 NFT 1997
Operating systems: Unix.
Distribution: Commercial
Application fields: Graphics, visualization, virtual reality.
Description: tools for acquiring, analyzing and plotting data
References: CSS home page
SPGR4D
Entered: Fri Mar 7 20:02:10 NFT 1997
Operating systems: .
Distribution: Free
Application fields: Topology, symmetry.
Bibliography: http://www.iucr.org/journals/jac
Description: acomputer program to derive (3 1)-dimensional symmetry
operations from two-line symbols J. Appl. Cryst. (1997), 30, 73-78
References: mailto://fan@aphy01.iphy.ac.cn
SR5
Entered: Mon Jan 6 13:20:26 NFT 1997
Operating systems: Windows.
Distribution: Free
Application fields: Minerals, Powder, Chemistry.
Description: Rietveld program
References:
FTP://ftp.minerals.csiro.au/pub/xtallography/sr5
SSM
Entered: Mon May 12 9:20:26 NFT 2003
Operating systems: Linux, SunOS, OSF
Distribution: Free academic
Application fields: Biology.
Description: Interactive service for comparing protein structures in 3D. Allows for:
comparison of two structures, examination of a structure for similarity with the whole PDB or SCOP
archives, best Ca-alignment of compared structures, download and visualization of best-superposed
structures using RasMol (Unix/Linux platforms) or RasTop (MS Windows machines), linking the results
to other services - OCA, SCOP, GeneCensus, FSSP, 3Dee, CATH, PDBSum, SWISS-PROT and ProtoMap.
References: http://www.ebi.ac.uk/msd-srv/ssm/
STAMP
Entered: Mon Jan 6 13:20:26 NFT 1997
Operating systems: .
Distribution: Free academic
Application fields: Biology.
Description: Alignement and analysis of protein 3-D structures
References:
/sincris-top/logiciel/prg-stamp.html
STNET
Entered: Tue May 6 9:42:33 DFT 1997
Distribution: Free
Application fields: Chemistry, Graphics, visualization, virtual
reality, Minerals, Powder, Structure, Structure determination.
Description: Drawing of Wulf nets. Part of the CCP4 suite
References: http://www.dl.ac.uk/CCP/CCP4/main.html
STOE IPDS
Entered: Wed May 6 12:50:07 DFT 1998
Operating systems: Windows.
Distribution: Commercial
Application fields: Graphics, visualization, virtual reality,
Structure determination.
Description: Collection of software, from STOE, for measuring
and evaluating intensities of twinned or grown-together crystals
on the IPDS. Collection of images, multi-frames search, graphical representation,
output (ShelX format) ...
References: http://www.stoe.com/ipdssoft.htm
STR3DI
Entered: Wes Feb 2 14:25:04 NFT 2005
Operating systems: Windows.
Type: Binary.
Distribution: Commercial
Application fields: Biology, Graphics, visualization, virtual
reality.
Description: Molecular modeller for organic chemists. Allows
measure of
every geometric parameter, examination of each atom,
bond, bond length, bond angle, torsional angle, and
their accompanying
stereo-electronic effects, in any
organic molecule.
References: http://www.exorga.com/
STRATEGY
Entered: Tue Dec 16 17:57:36 NFT 1997
Operating systems: Irix.
Type: Binary.
Distribution: Free
Application fields: Biology, Instrumentation, Structure determination.
Bibliography: J. Appl. Cryst. (1997) 30, 551-554
Description: Program to aid in data collection strategy. You
can
run it after indexing the first frame using DENZO.
Given
the space group, it determines the spindle angle to
start the data
collection at.
References: http://www.crystal.chem.ruu.nl/software/strategy.html
STRUCTURE TIDY
Entered: Mon Nov 16 18:23:35 NFT 1998
Operating systems: Windows.
Type: Source.
Languages: Fortran.
Distribution: Free
Application fields: Structure, Crystal structure data.
Bibliography: J.Appl.Cryst. 20, 139 - 143 (1987).
Description: Crystal structure data for inorganic compounds may
be
standardized to avoid the confusion often encountered when
comparing crystal structure data. Differing structure data
of the
same or an isotypic compound may be due to a
different cell choice,
a different unit cell origin, a
rotation and/or inversion of the
coordinate system and a
different choice of the representative xyz
triplets of the
Wyckoff positions. More more details see Acta Cryst.A40,
169-183(1984), Acta Cryst.A41, 142-151(1985) and J.Alloys
and Comp.197,
291-301(1993).
References: http://www.cryst.chem.uu.nl/platon/pl000415.html
STRUVIR
Entered: Mon Jan 6 13:20:31 NFT 1997
Operating systems: VMS, Windows, Unix.
Type: Source.
Languages: Fortran.
Distribution: Free
Application fields: Structure determination, Chemistry, Graphics,
visualization, virtual reality.
Description: A STRUPLO to VRML converter. STRUVIR prepares .wrl
References: STRUVIR
SUBGROUPGRAPH
Entered: Wed Oct 25 17:09:41 DFT 2000
Operating systems: Unix, Windows.
Type: Binary.
Languages: C++.
Distribution: Free
Application fields: Topology, symmetry.
Bibliography: J. Appl. Phys. (2000) 33, 1190
Description: Analysis of group-subgroup relations between space
groups.
Available both as stand alone program or through a Web interface.
References: http://www.cryst.ehu.es/sg_graph_doc.html
SURFNET
Entered: Wed Apr 1 8:57:16 DFT 1998
Operating systems: Unix.
Type: Source.
Distribution: Free academic
Application fields: Biology.
Bibliography: Laskowski R A (1995) J. Mol. Graph., 13, 323-330.
Description: Generates surfaces and void regions between surfaces
from coordinate data supplied in a
PDB file.
References: http://www.biochem.ucl.ac.uk/~roman/surfnet/surfnet.html
SYMMOL
Entered: Tue Jan 7 16:20:00 NFT 2003
Operating systems: Unix, MacOS, Windows, VMS.
Type: Source.
Languages: Fortran.
Distribution: Free
Application fields: Topology, symmetry.
Bibliography: J. Appl. Cryst (2000) 33, 2, 417
Description: Symmetrizes a group of atoms whose coordinates, either
orthogonal or oblique, are given in input. It prints out informations about
the given set of atoms and informations concerning its symmetry: the symmetrized
orthogonal coordinates together the point group (PG), the labels and the equivalent
positions. Some quantities showing the goodness-of-fit are also printed: the
rms on the coordinates, the molecular rms, the maximum deviation of the coordinates
of the atom from the symmetrized ones and the continuous symmetry measure
(CSM) for the whole PG and for the single elements of the PG.
References: http://www.ccp14.ac.uk/ccp/web-mirrors/symmol/~pila/,
http://ccp14.sims.nrc.ca/ccp/web-mirrors/symmol/~pila/,
http://ccp14.semo.edu/ccp/web-mirrors/symmol/~pila/
Sacch3d
Entered: Mon Jan 27 10:59:29 NFT 1997
Operating systems: Unix, Windows, .
Languages: Java.
Distribution: Free
References: Sacch3D:
Structure
Sadian91
Entered: Tue Mar 11 8:13:35 NFT 1997
Operating systems: Windows.
Type: Binary.
Distribution: Free
Application fields: Chemistry, Structure.
Description: Sadian Searches for Atomic DIstances
and ANgles
in crystal structures.
(W.H. Baur and D. Kassner: Sadian90 prepares
input for DLS-76 (and does
other things as well. Z. Krist. Suppl.
Issue, No. 3, 15 (1991)))
References: ftp://ftp.minerals.csiro.au/pub/xtallography/sadian91
San Diego Benchmark
Entered: Thu Nov 14 17:52:22 NFT 1996
Distribution: Free
Application fields: .
Description: benchmark for Crystallography by the San Diego Supercomputing
References: A
Crystallographic Benchmark
Scatfac
Entered: Wed Jan 31 17:38:23 NFT 2001
Operating systems: Windows.
Type: Binary.
Distribution: Free academic
Application fields: Scattering.
Description: X-ray Atomic Scattering factor display software
which
Can display 1 to 2 elements on the screen. can also
output the data to an ASCII file
References: http://www.ccp14.ac.uk/tutorial/lmgp/scatfac.htm
Searchmatch
Entered: Wed Feb 10 8:58:59 NFT 1999
Operating systems: Windows.
Type: Binary.
Distribution: Commercial
Application fields: Powder.
Description: Search match program for use with the International
Centre for Diffraction Data's Powder
Diffraction File: - powerful
search algorithm for multi-phase identification
- lightning-fast
search using raw data, peak data or a combination of the two
- fully
integrated Boolean PDF card retrieval and display
- user database,
with interface to Crystallographica
- fully integrated peak search
and background subtraction tools
- powder pattern simulation, including
multi-phase mixtures
- reads most common file formats - if not just
ask!
- writes reports directly to Microsoft Word
References: http://www.OxfordCryosystems.co.uk/index400.html
SgInfo
Entered: Tue Jan 7 11:14:21 NFT 1997
Operating systems: Unix, Windows, , MacOS.
Type: Source.
Languages: C.
Distribution: Free
Application fields: Topology, symmetry.
Description: Space group Info's - A comprehensive Collection
of ANSI C
References: SgInfo
- Space group Info , SgInfo
- Space group Info
ShakePSD
Entered: Fri Mar 31 16:35:18 DFT 2000
Operating systems: Windows.
Type: Binary.
Distribution: Free
Application fields: Chemistry, Structure determination.
Bibliography: J. Appl. Cryst. (2000). 33, 406-414
Description: To solve the structures of organic compounds automatically.
Can discriminate whether a heavy-atom is included or not
and can
employ heavy-atom methods (Patterson function and
search for all
remaining atoms) or direct methods
(tangent formula and/or minimal
function).
References: mailto:kokada@rdc.ricoh.co.jp
Shape_CCMS
Entered: Mon Jan 6 13:19:13 NFT 1997
Operating systems: .
Application fields: Biology, Chemistry.
Description: Analysis of structure and chemistry at the molecular
surface
References: CCMS
Software--Shape
Shark frame grabber
Entered: Wed Apr 2 10:01:58 DFT 1997
Operating systems: Windows.
Type: Binary.
Distribution: Commercial
Application fields: Electron microscopy.
Description: high quality digitisation of an image or diffraction
pattern.
References: http://www.calidris-em.com/shark.htm
Single Crystal
Entered: Mon Apr 11 8:50:54 NFT 2005
Operating systems: MacOS.
Type: binary
Distribution: Commercial
Application fields: Diffraction, Electron Microiscopy
Description: To visualize the reciprocal lattice, simulate electron diffraction patterns and
display stereographic projections. SingleCrystal reads from CrystalMaker binary files - or loads data
directly from CrystalMaker via a menu command. Real-time manipulation and measurement is possible.
References: http://www.crystalmaker.com/products.html
Situs
Entered: Tue Feb 2 8:50:54 NFT 1999
Operating systems: Unix, Irix.
Type: Source.
Languages: C.
Distribution: Free
Application fields: Biology.
Bibliography: J. Structural Biology, 1999, Willy Wriggers, Ronald
A. Milligan, and J. Andrew McCammon.
Description: Program package for the docking of protein crystal
structures to single-molecule, low-resolution
maps from electron
microscopy.Developed to provide a robust and quantitative
method
for the localization of biomolecular subunits in low-resolution data.
Use of single-molecule density maps that can be obtained by
subtraction
of maps from specimens of variable subunit composition. The
central
algorithm is a topology-representing neural network to correlate
features within the structural data sets.
References: http://chemcca10.ucsd.edu/~situs/
SnB
Entered: Fri May 12 9:51:31 DFT 2000
Operating systems: Unix, Irix, AIX, OSF1, Linux.
Type: Binary.
Languages: Fortran, Java.
Distribution: Free academic
Application fields: Biology, Graphics, visualization, virtual
reality, Structure determination.
Bibliography: Acta Cryst.D49, 179-181. (1993)
Description: Based on Shake-and-Bake, a dual-space direct-methods
procedure for determining crystal structures from X-ray diffraction data.
References: http://www.hwi.buffalo.edu/SnB/
Space Group Explorer
Entered: Mon Jan 6 13:19:13 NFT 1997
Operating systems: Windows.
Distribution: Free
Application fields: Topology, symmetry.
Description: Gives you immediate access to much of the
References:
Calidris Shareware Archive
Structure Tidy
Entered: Mon Jun 6 08:19:13 NFT 2005
Distribution: Free
Operating Systems: Unix
Application fields: structure determinatioin, topology
Description: puts crystal structures into standardized co-ordinates for comparison with other
structures (to check if identical or isotypic). Available within Ton Spek's Platon (since Dec 2004)
Bibliography: E.Parthe and L.M.Gelato (1984). Acta Cryst., A40, 169-183.
L.M.Gelato and E.Parthe (1987). J. Appl. Cryst. 20, 139-143.
S-Z.Hu and E.Parthe (2004). Chinese J. Struct. Chem. 23, 1150-1160.
References: http://www.cryst.chem.uu.nl/platon/pl000415.html
Suites_for_small_molecules
Entered: Mon Jan 27 10:56:01 NFT 1997
Operating systems: Windows.
Distribution: Free academic
Application fields: Chemistry, Structure determination.
Description: Review on suites of programs for small molecules
References:
/sincris-top/logiciel/prg-suite.html
Swiss-PdbViewer
Entered: Mon Jan 6 13:20:32 NFT 1997
Operating systems: MacOS.
Application fields: Biology, Biology.
Description: Macintosh application that can display
References: Swiss-PdbViewer
Home Page
Symmet
Entered: Thu Feb 24 8:57:32 NFT 2000
Operating systems: Windows.
Type: Binary.
Distribution: Free
Application fields: Materials Science.
Description: For the routine analysis of crystallographic
texture by neutron diffraction
References: http://www.ccp14.ac.uk/ccp/web-mirrors/chalk_river_pole_figure/
T
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TER_SL
Entered: Mon Nov 24 9:49:04 NFT 1997
Operating systems: .
Type: Binary.
Languages: CGI Interface.
Distribution: Free
Application fields: Scattering.
Description: Calculates x-ray specular reflection from
multilayers
at grazing incidence. It can account for
small interface roughness
using Nevot and Croce's method,
and the high rms roughness can be
simulated with transition
layers.
References: http://sergey.gmca.aps.anl.gov/TER_SL.html
TESTSYM
Entered: Mon Jan 6 13:20:33 NFT 1997
Distribution:
Application fields: Chemistry, Minerals, Powder.
Description: cell symetry checking, see CCP14.
References: CCP14
Program Suite
TOP
Entered: Mon Feb 21 19:54:02 NFT 2000
Operating systems: Unix, VMS.
Type: Source.
Languages: Fortran.
Distribution: Free
Application fields: Biology.
Bibliography: J. Appl. Cryst. (2000) 33,1, 176-183 http://journals.iucr.org/j/issues/2000/01/00/mf0003/index.html
Description: Protein TOPological comparison program which detects
whether
there are structural similarities between two proteins.
References: http://bioinfo1.mbfys.lu.se/TOP
TOPAS-Academic
Entered: Mon Sep 27 09:26:49 NFT 2004
Operating systems: Windows.
Application fields: Chemistry, Mineralogy, Powder.
Distribution: Commercial
Description: General non-linear least squares system driven by a scripting language. Applied to solid state chemistry and
optimization. Contains minimization routines wrapped by a computer algebra system; it is this foundation that makes subject
dependent modules such as Rietveld refinement shine. Academic version of BRUKER-AXS TOPAS.
References: http://pws.prserv.net/Alan.Coelho/
TOPOS
Entered: Tue Jan 13 17:26:49 NFT 2004
Operating systems: Windows.
Distribution: Commercial
Application fields: Topology, symmetry.
Description: Package for calculation of geometrical and topological
properties of crystal structures.
References: http://www.topos.ssu.samara.ru/
TOPXD
Entered: Thu Jan 25 12:39:19 NFT 2001
Operating systems: Unix, Irix, AIX, Solaris, OSF1, Linux.
Type: Source.
Languages: Fortran.
Distribution: Free academic
Application fields: Chemistry, X-ray charge density.
Description: Topological analysis program for experimental static
electron density based on Hansen-Coppens multipole
formalism
References: http://harker.chem.buffalo.edu/public/topxd/index.html
TRACER
Entered: Mon Jan 6 13:20:41 NFT 1997
Distribution:
Application fields: Chemistry, Minerals, Powder.
Description: Cell symetry checking, see CCP14.
References: CCP14
Program Suite
TRACES
Entered: Mon Jan 6 13:20:49 NFT 1997
Operating systems: Windows.
Distribution: Commercial
Application fields: Chemistry, Minerals, Powder.
Description: Powder X-ray Diffraction Software.
References: DIFFTECH
- TRACES Powder X-ray Diffraction Software
TRANSQ
Entered: Fri Jun 12 17:44:30 DFT 1998
Operating systems: Unix, VMS, .
Type: Source.
Languages: Fortran.
Distribution: Free
Application fields: Materials Science.
Bibliography: J. Appl. Cryst. (1996) 29, 331-340
Description: General purpose program for the simulation of white
beam Laue
topographs.
References: http://turquoise.lmcp.jussieu.fr/sincris-top/logiciel/transq/
TREOR90
Entered: Mon Jan 6 13:22:06 NFT 1997
Distribution:
Application fields: Chemistry, Minerals, Powder.
Description: indexing, see CCP14.
References: CCP14
Program Suite
TVtueb
Entered: Mon Jun 26 8:26:52 DFT 2000
Operating systems: Windows.
Type: Binary.
Distribution: Free academic
Application fields: Diffraction.
Description: 2D analysis of paramagentic diffuse neutron scattering
data.
References: http://www.hmi.de/bereiche/N/NE/uni_tuebingen/tvtueb/tvtueb.htm
TWIN3.0
Entered: Tue May 22 17:16:55 DFT 2001
Operating systems: Windows.
Type: Binary.
Languages: Fortran.
Distribution: Free
Application fields: Topology, symmetry.
Description: The principle features of Twin3.0 for Windows are
:
1.Single crystal data sets can be tested if they are subject
to twinning by merohedry.
2.The volume fractions of the different
twin domains can
be estimated.
References: mailto:vkahlen@uni-bremen.de
TeXsan
Entered: Mon Jan 27 10:56:01 NFT 1997
Operating systems: Windows.
Distribution: Commercial
Application fields: Chemistry, Structure determination.
Description: From data processing to structure solution, modeling,
refinement
References: Crystallographic
Software: teXsan for Windows
TechDig
Entered: Mon Apr 12 7:45:51 DFT 1999
Operating systems: Windows.
Type: Binary.
Distribution: Shareware
Application fields: Modelling, Mathematics.
Description: Tool for digitizing data from an image of graph
or plot.
References: http://www.xnet.com/~ronjones/index.html
Tessel
Entered: Thu Oct 23 14:54:02 DFT 1997
Operating systems: HPUX, Linux, VMS.
Type: Source.
Languages: Fortran.
Distribution: Free academic
Application fields: Graphics, visualization, virtual reality.
Description: Tessel2 is a 3D "compiler" to produce
crystal and molecular models, parametric surfaces
and several forms
of sphere tesselations.
References: http://www.uniovi.es/~quimica.fisica/qcg/tessel/tessel.html
Thermo Calc
Entered: Mon Jan 6 13:20:39 NFT 1997
Operating systems: Windows, Unix, VMS, .
Application fields: Materials Science.
Description: Software and Databases for Thermodynamic Calculations
References: Thermo Calc
Torsions
Entered: Mon Jan 6 13:20:41 NFT 1997
Operating systems: Unix, Windows, VMS, .
Type: Source.
Languages: C.
Distribution: Free
Application fields: Biology.
Description: Phi-psi values from a PDB file
References: ftp://bsmcha1.biochem.ucl.ac.uk/pub/martin/torsions.c
TreeView
Entered: Mon Jan 6 13:22:05 NFT 1997
Operating systems: Windows, MacOS.
Application fields: Biology.
References: TreeView
TriMerge
Entered: Wed Apr 2 9:54:49 DFT 1997
Operating systems: Windows.
Type: Binary.
Distribution: Commercial
Application fields: Electron microscopy.
Description: A full understanding of a structure can only be
obtained from a three dimensional
reconstruction of the structure.
Our 3-dimensional programs TriMerge and TriView allow the
3-dimensional
reconstruction of a structure from a tilt series of electron micrograph
images, and the
visualisation on the PC screen.
References: http://www.calidris-em.com/trim.htm
TriView
Entered: Wed Apr 2 9:57:09 DFT 1997
Operating systems: Windows.
Type: Binary.
Distribution: Commercial
Application fields: Electron microscopy.
Description: TriView for the 3-dimensional reconstruction of
a structure on a PC. TriView gives PC users access to
visualisation
techniques normally only available on expensive workstations, and advanced
programming ensures rapid response times, even on a PC.
References: http://www.calidris-em.com/triv.htm
Triple
Entered: Thu Jan 4 15:32:38 NFT 2001
Operating systems: Windows.
Type: Binary.
Distribution: Commercial
Application fields: Chemistry, Electron microscopy.
Description: direct methods of solving structures from electron.
For merging and scaling full three dimensional electron
diffraction
data, with full treatment of crystallographic symmetry.
diffraction
data, with full treatment of crystallographic symmetry.
References: http://www.calidris-em.com/triple.htm
Triton
Entered: Mon Jan 6 13:39:18 NFT 1997
Operating systems: Unix.
Type: Source.
Languages: Fortran, C.
Distribution: Free
Application fields: Graphics, visualization, virtual reality.
Description: Image processing by Fourier transforms and wavelets.
References:
/sincris-top/logiciel/prg-triton.html#process
Turbo Frodo
Entered: Mon Jan 18 8:57:07 NFT 1999
Operating systems: HPUX, Irix, Linux.
Type: Binary.
Distribution: Commercial
Application fields: Biology.
Description: General purpose molecular modelling environnement
to model de novo macromolecules,
polypeptides as well as nucleic
acids, to build such macromolecules from
experimental 3-D data obtained
from X-ray crystallography and NMr and
to display the resulting models
using various representations including Van der
Waals and Connolly's
molecular dot surfaces as well as spline surfaces.
For Linux and
HPUX use the Turbo Frodo X version.
References: http://afmb.cnrs-mrs.fr/TURBO_FRODO/
U
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UMWEG
Entered: Tue Jun 12 11:43:51 DFT 2001
Operating systems: Windows.
Type: Binary.
Languages: Fortran.
Distribution: Free academic
Application fields: Diffraction.
Bibliography: J.Appl. Cryst. (1999) 32, 355-361.
Description: Calculation and graphical representation of multiple
diffraction patterns (Renninger-scans). Version 01.01
References: http://www.rrz.uni-hamburg.de/mpi/rossmanith/frame.html
UNISOFT
Entered: Tue Jul 10 17:57:49 DFT 2001
Operating systems: Windows.
Type: Binary.
Distribution: Free academic
Application fields: Chemistry.
Bibliography: G. Eckold, M. Stein-Arsic, H.-J. Weber, J. Appl.
Crystallogr. 20 (1987) p. 134.
Description: Lattice-Dynamical Investigations. Tool for phenomenological
model calculations and optimisation of experiments.
Calculate
and display modes of lattice vibrations
References: http://www.uni-pc.gwdg.de/eckold/uni.html
USF
Entered: Wed Jul 16 9:31:02 DFT 1997
Operating systems: Unix, VMS.
Application fields: Biology.
Description: Uppsala Software Factory. Manuals
for (most
of) Gerard's programs and
links to other useful O or O-related information,
programs and resources.
References: http://alpha2.bmc.uu.se/~gerard/manuals/gerard_manuals.html
UWXAFS
Entered: Tue Jan 7 11:08:33 NFT 1997
Operating systems: Unix, VMS, Windows.
Type: Source.
Languages: Fortran.
Distribution: Commercial
Application fields: Materials Science, Scattering.
Description: Package for X-ray Absorption Fine Structure (XAFS)
References: UWXAFS
Home Page
UXDSUM
Entered: Mon Dec 21 10:34:10 NFT 1998
Operating systems: Windows.
Type: Source, Binary.
Languages: Fortran.
Distribution: Free
Application fields: Powder.
Description: Utility for the summation of several powder patterns
contained
in a Bruker .uxd file. The result is also a .uxd file
containing one pattern.
Fortran source code included together with
an example.
References: http://www.cristal.org/also.html
UnitCell
Entered: Wed May 13 10:53:09 DFT 1998
Operating systems: MacOS, Windows.
Type: Binary.
Distribution: Free
Application fields: Minerals, Powder.
Bibliography: T J B Holland and S A T Redfern (1997) Mineralogical
Magazine 61: 65-77.
Description: Refines cell parameters from powder diffraction
data. Unlike most existing cell refinement programs it does not require
initial estimates for cell constants. Incorporates regression diagnostics.
References: http://www.esc.cam.ac.uk/astaff/holland/UnitCell.html
V
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VALENCE
Entered: Thu Oct 21 10:17:11 DFT 1999
Operating systems: Unix, Windows, .
Type: Source, Binary.
Languages: C.
Distribution: Free
Application fields: Biology.
Description: Calculates the bond valence given the length of
a particular
bond, or the bond length given the valence.
References: http://www.ccp14.ac.uk/ccp/web-mirrors/valence/
VALIST
Entered: Thu Oct 21 10:23:21 DFT 1999
Operating systems: Windows.
Type: Binary.
Languages: Visual Basic.
Distribution: Free
Application fields: Structure.
Bibliography: Brown (1996) J. Appl. Cryst. 29, 479-480
Description: Calculates bond valences for each bond listed in
the input file.
References: ftp://ftp.ill.fr/pub/dif/valist
VCT
Entered: Mon Jan 6 13:22:31 NFT 1997
Operating systems: Windows.
Distribution: Free
Application fields: Minerals, Powder, Chemistry.
Description: Variable count time data colection for Rietveld
refinment
References: ftp://ftp.minerals.csiro.au/pub/xtallography/sr5
VEC
Entered: Wed Nov 25 8:56:03 NFT 1998
Operating systems: Windows.
Type: Binary.
Languages: Fortran.
Distribution: Shareware
Application fields: Structure feature prediction.
Bibliography: Elements of Inorganic Structural Chemistry E.Parthé
(1996) K. Sutter Parthé Pub.
Description: Makes predictions for the most probable structural
features
of valence compounds (Zintl phases). For a given chemical
formula crystal chemical, parameters are calculated which are
used
to predict the average number of homonuclear bonds.
Assuming that
a structure with an anionic or neutral
tetrahedron complex exists,
these parameters serve also to
select the probable base tetrahedra
with which the complex
can be constructed. On the screen are shown
schematic
drawings of the selected base tetrahedra.
References: http://www.univie.ac.at/Mineralogie/parthe2.htm
VEC-B
Entered: Tue Dec 11 17:43:16 NFT 2001
Operating systems: Windows.
Distribution: Free academic
Application fields: Electron microscopy, Graphics, visualization,
virtual reality.
Description: Package for visual computing in electron crystallography.
Includes: Preliminary processing of electron microscope images,
Indexing and measurement of electron difffraction patterns,
Determination
of the defocus value from a single electron
microscope image, Direct-method
resolution enhancement of
electron microscope images, Simulation
of dynamical/kinematical
electron diffraction patterns and electron
microscope images,
2-, 3- and 4-dimensional FFT, 2-dimensional half-tone-graph,
display of 2-, 3- and 4-dimensional Fourier maps
Contour mapping
of 2-dimensional patterns, Automatic
determination of atomic modulation
curves in an
incommensurate modulated
structure
References: http://cryst.iphy.ac.cn/Project/cata_program/program.html#VEC
VEGA
Entered: Mon Apr 3 12:58:47 DFT 2000
Operating systems: Unix, Irix, Windows, Linux, .
Type: Source, Binary.
Languages: C.
Distribution: Free
Application fields: Chemistry.
Description: Bridge between most of the molecular software packages,
like BioDock, Quanta/CHARMm, Insight II, MoPac, etc.
In this tool
have been also implemented some features that are useful to analyze, display
and manage the 3D
structures of molecules.
References: http://users.unimi.it/~ddl
VIBRATZ
Entered: Thu Oct 21 10:11:04 DFT 1999
Operating systems: MacOS, Windows.
Type: Binary.
Distribution: Commercial
Application fields: Chemistry, Structure.
Description: Complete normal-coordinate calculation on any molecule
or crystal, using traditional valence force constants and/or
Urey-Bradley
force constants.
References: http://www.shapesoftware.com/
VITESS
Entered: Mon May 28 11:42:55 DFT 2001
Operating systems: Solaris, Windows, OSF1, Linux.
Type: Source, Binary.
Languages: TCl/Tk.
Distribution: Free
Application fields: Instrumentation.
Description: Virtual Instrumentation Tool for Neutron Scattering
at
Pulsed and Continuous Sources
References: http://www.hmi.de/projects/ess/vitess/
VMD
Entered: Wed Sep 1 12:40:15 DFT 1999
Operating systems: Unix, HPUX, Irix, AIX, Solaris, Windows, OSF1,
Linux.
Type: Source, Binary.
Languages: C++.
Distribution: Free
Application fields: Chemistry, Graphics, visualization, virtual
reality.
Description: High performance molecular visualization
program.
Uses hardware accelerated 3D rendering for
real-time animation of
molecular dynamics trajectories as well as static
structures. Can
be connected with a running
MD simulation for interactive simulation
work.
References: http://www.ks.uiuc.edu/Research/vmd
VMRIA
Entered: Wed Oct 15 10:22:14 DFT 2003
Operating systems: Windows.
Type: Binary.
Distribution: Free
Application fields: Powder
Description: Rietveld analysis
References:
http:www.ccp14.ac.uk/web-mirrors/vmria/
VOID
Entered: Wed May 24 10:22:14 DFT 2000
Operating systems: Windows.
Type: Binary.
Distribution: Free academic
Application fields: Structure determination.
Bibliography: J. Appl. Cryst. (2000). 33, 993
Description: Provides facilities both for searching for voids,
which may be part of the crystal structure or may be due to missing
solvent of crystallization, and for their display
References: http://www.nuiGalway.ie/cryst/software.htm
VOLCAL
Entered: Tue Oct 3 16:49:33 DFT 2000
Operating systems: Unix, Windows.
Type: Source.
Languages: Fortran.
Distribution: Free
Application fields: Structure determination.
Description: calculation of polyhedron volume
References:
/sincris-top/logiciel/volcal/index.html
VRML
Entered: Thu Dec 28 13:23:51 NFT 2006
Operating systems: VRML + HTML on all machines
Distribution: Free. .
Bibliography: JAC (2006) 39,4, 620
Description: Three-dimensional general position diagrams of the superfamilies of all non-cubic magnetic space groups have been developed. The diagrams can be rotated and zoomed to aid in the visualization of the general position diagrams and include both the general positions of the atoms and the general orientations of the associated magnetic moments.
References:
http://www.bk.psu.edu/faculty/litvin/Download.html
VRML Crystal Packing Visualization
Entered: Mon Jan 6 13:23:51 NFT 1997
Operating systems: Unix, Windows, MacOS.
Application fields: Structure determination, Chemistry, Teaching,
Graphics, visualization, virtual reality.
Description: demonstrations of Virtual Reality Modelling Language:
Crystal
References: UBC
Protein Crystallography
VRML ILL
Entered: Mon Jan 6 13:32:30 NFT 1997
Operating systems: .
Distribution: Free
Application fields: Graphics, visualization, virtual reality,
Structure determination.
Description: VRML demos at ILL, France
References: ILL's Diffraction
Group home page
VRML ILL Visualization
Entered: Mon Jan 6 13:24:01 NFT 1997
Operating systems: Unix, Windows, MacOS.
Application fields: Structure determination, Chemistry, Teaching,
Graphics, visualization, virtual reality.
Description: demonstrations of Virtual Reality Modelling Language:
ILL,
References: ILL's Diffraction
Group home page
VRML Imperial College Visualization
Entered: Mon Jan 6 13:24:02 NFT 1997
Operating systems: Unix, Windows, MacOS.
Application fields: Structure determination, Chemistry, Teaching,
Graphics, visualization, virtual reality.
Description: demonstrations of Virtual Reality Modelling Language:
Imperial
References: VRML
VRML Le Mans
Entered: Mon Jan 6 13:32:30 NFT 1997
Operating systems: .
Distribution: Free
Application fields: Graphics, visualization, virtual reality,
Structure determination.
Description: VRML demos at Le Mans, France
References: A
Crystallographer's Guide to Internet Tools and Resources - TITLE
VRML Le Mans
Entered: Mon Jan 6 13:24:07 NFT 1997
Operating systems: Unix, Windows, MacOS.
Application fields: Structure determination, Chemistry, Teaching,
Graphics, visualization, virtual reality.
Description: demonstrations of Virtual Reality Modelling Language:
Le Mans
References: STRUVIR
VRML Queensland
Entered: Mon Jan 6 13:32:32 NFT 1997
Operating systems: .
Distribution: Free
Application fields: Graphics, visualization, virtual reality,
Structure determination.
Description: VRML demos at University of Queensland, Australia
References: VRML
2.0: Cover page
VRML University of Queensland
Entered: Mon Jan 6 13:24:19 NFT 1997
Operating systems: Unix, Windows, MacOS.
Application fields: Structure determination, Chemistry, Teaching,
Graphics, visualization, virtual reality.
Description: demonstrations of Virtual Reality Modelling Language:University
of
References: VRML
2.0: Cover page
VRML guide
Entered: Fri Sep 19 8:28:00 DFT 1997
Operating systems: Unix, Windows.
Distribution: Free
Application fields: Graphics, visualization, virtual reality.
Description: Reference guide about VRML and software using this
language
from the "Guide to Internet Tools and Resources"
established by the IUCr
References: /iucr-top/index.html
Valmap
Entered: Mon Sep 22 8:54:35 DFT 1997
Operating systems: Windows, .
Type: Binary.
Languages: Fortran.
Distribution: Free academic
Application fields: Chemistry, Graphics, visualization, virtual
reality, Minerals, Materials Science.
Bibliography: Brown, I.D. Acta Cryst. B48, 553-572. Walterson,
K. Acta Cryst. A34, 901-905.
Description: A program for calculations and visualizations of
contour maps
of Bond Valence Sum.
Version 2.1
References: mailto://jplatas@ull.es
Vector NTI
Entered: Mon Jan 6 13:22:31 NFT 1997
Operating systems: Unix, Windows.
Distribution: Free academic
Application fields: Biology, Chemistry, Structure determination.
Description: viewer which helps applications within WWW
References: InforMax, Inc.
VisualBLAST
Entered: Mon Sep 22 15:52:54 DFT 1997
Operating systems: Windows.
Type: Binary.
Distribution: Free
Application fields: Biology.
Description: To facilitate and accelerate sequence analysis,
we present, for the first time, two easy-to-use programs
designed
for interactive analysis of full BLAST and FASTA output files containing
protein sequence
alignments. The programs, Visual BLAST and Visual
FASTA, run under Microsoft Windows 95 or NT
systems. They are based
on the same intuitive graphical user interface (GUI) with extensive viewing,
searching, editing, printing and multithreading capabilities. These programs
improve the browsing of
BLAST/FASTA results by offering a more convenient
presentation of these results. They also implement
on a computer
several analytical tools which automate a manual methodology used for
detailed analysis of
BLAST and FASTA outputs. These tools include
a pairwise sequence alignment viewer, a Hydrophobic
Cluster Analysis
plot alignment viewer and a tool displaying a graphical map of all database
sequences
aligned with the query sequence. In addition, Visual Blast
includes tools for multiple sequence alignment
analysis (with an
amino acid patterns search engine), and Visual FASTA provides a GUI to
the FASTA
program.
References: http://www.lmcp.jussieu.fr/~durand/HtmlDoc/software/softmain.html
VisualCrystal
Entered: Mon Sep 6 10:53:42 DFT 2004
Operating systems: Windows.
Type: Binary.
Distribution: Commercial
Application fields: Mineralogy, Powder.
Description: Quantitative abalysis of XRD Powder spectra. Mathematical and statistical model,
adding up the reference XRD spectrums and using the "Klug & Alexander" fundamental relation.
Functionnal features: Integration and interaction of the qualitative and quantitative phase analyses,
progressive reconstruction of the scan according to the ongoing phase identification, statistical
characterization of the mineralogical phases of the composition, validation through chemical analysis
(if available), memorization of all the elements of the analysis for later use, macro-commands for
repetitive analyses and fully automated production follow-up, control and traceability, export of the
mineralogical composition to the Company's Information System, multitask, multi-user(with respect of
ICDD licence) and multi-language (English and French for instance).
References:
http://www..visualcrystal
VisualFASTA
Entered: Mon Sep 22 15:53:42 DFT 1997
Operating systems: Windows.
Type: Binary.
Distribution: Free
Application fields: Biology.
Description: To facilitate and accelerate sequence analysis,
we present, for the first time, two easy-to-use programs
designed
for interactive analysis of full BLAST and FASTA output files containing
protein sequence
alignments. The programs, Visual BLAST and Visual
FASTA, run under Microsoft Windows 95 or NT
systems. They are based
on the same intuitive graphical user interface (GUI) with extensive viewing,
searching, editing, printing and multithreading capabilities. These programs
improve the browsing of
BLAST/FASTA results by offering a more convenient
presentation of these results. They also implement
on a computer
several analytical tools which automate a manual methodology used for
detailed analysis of
BLAST and FASTA outputs. These tools include
a pairwise sequence alignment viewer, a Hydrophobic
Cluster Analysis
plot alignment viewer and a tool displaying a graphical map of all database
sequences
aligned with the query sequence. In addition, Visual Blast
includes tools for multiple sequence alignment
analysis (with an
amino acid patterns search engine), and Visual FASTA provides a GUI to
the FASTA
program.
References: http://www.lmcp.jussieu.fr/~durand/HtmlDoc/software/softmain.html
Voxel
Entered: Mon Jan 6 13:39:20 NFT 1997
Operating systems: Unix.
Type: Source.
Languages: C.
Distribution: Free
Application fields: Graphics, visualization, virtual reality,
Structure determination.
Description: Volumic representation of a series of slices
References:
/sincris-top/logiciel/prg-voxel.html
W
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WATNCS
Entered: Mon Nov 3 9:29:48 NFT 1997
Operating systems: Irix, OSF1.
Distribution: Free
Application fields: Biology.
Description: In protein crystallographic refinement, it is quite
important to avoid false
water molecules instroducing noise in the
electron density map. In the case
that Non-crystallographic symmetry
exists in the crystals, many water
molecules which binds to the
protein should also follow NCS as their host
proteins. The WATNCS
program can pick those which follow operations from all
the water
candidates calculated from difference fourier maps.
References: http://gamma.mbb.ki.se/~guoguang/watncs.html
WHAT IF
Entered: Mon Jan 6 13:24:19 NFT 1997
Operating systems: .
Application fields: Biology.
Description: macromolecular modelling program by Gert Vriend
References: WHAT
IF
WINCELL
Entered: Wed Mar 29 8:55:48 DFT 2000
Operating systems: Windows.
Distribution: Free
Application fields: Structure determination.
Description: Unit cell refinement. Regrouping 4 interactive softwares
(Win_CORREL, Win_CELREF, Win_AFMAIL et Win_CRISDR).
References: http://fazil.rajabalee.free.fr/delphi_an.htm
WULFF
Entered: Mon May 12 15:16:06 DFT 1997
Operating systems: Unix, MacOS, Windows.
Type: Source.
Languages: C.
Distribution: Free
Application fields: Minerals.
Description: Output of program "wulff.c" (ANSI C) is
a Wulff Net in HP-GL A4 format.
(HP-GL A4 = Hewlett Packard Graphic
Language, paper size A4,
i.e. 297x210mm. Most pen-plotters understand
HP-GL.)
References: http://kristall.erdw.ethz.ch/software/wulff
, ftp://atb.csb.yale.edu/pub/local/rwgk/wulff/
WULFFMAN
Entered: Wed Nov 22 9:28:09 NFT 2000
Operating systems: Irix, AIX, Solaris, Linux.
Type: Source, Binary.
Languages: C++.
Application fields: Topology, symmetry.
Description: Interactively examines the Wulff shapes of crystals
with
specified symmetries. Wulff shape is
the shape that possesses
the lowest surface energy for
a fixed volume, and hence represents
the ideal shape that the crystal
would take in the absence of other
constraints.
References: http://www.ctcms.nist.gov/wulffman/
WWW GID_sl
Entered: Wed May 13 9:58:40 DFT 1998
Operating systems: .
Type: Binary.
Languages: WWW interface (CGI).
Distribution: Free
Application fields: Characterization, Materials Science, Surface.
Description: A WWW interface to simulate dynamical x-ray diffraction
from strained crystals, multilayers, and superlattices.
Applicable
to any coplanar and non-coplanar Bragg-case
geometry including cases
with grazing incidence and/or
exit. The following structure profiles
can be simulated:
1. Normal lattice strains da(z)/a;
2. Crystal
polarizabilities x0(z), xh(z);
3. Interface roughness in multilayers
(rms).
References: http://sergey.gmca.aps.anl.gov/GID_sl.html
WWW TER_sl
Entered: Wed May 13 10:02:39 DFT 1998
Operating systems: .
Type: Binary.
Languages: WWW interface (CGI).
Distribution: Free
Application fields: Characterization, Materials Science, Surface.
Description: A WWW interface to calculate x-ray specular reflection
from multilayers at grazing incidence. Small interface
roughness
can be taken into account using Nevot and
Croce's method, while
large rms roughness can be
simulated with transition layers.
References: http://sergey.gmca.aps.anl.gov/TER_sl.html