Re: [sdpd] Crysfire/Dicvol

[Robin Shirley <R.Shirley...@surrey.ac.uk>]

Dear Cora

Your request is obviously something that, as Crysfire author, I should
be fielding.

Since most users are not as brave as you, Crysfire's support of DICVOL's
triclinic mode probably hasn't been exercised as much as it should, and
it's quite possible that a bug has slipped through unnoticed in this
area.

If you'd like to email the relevant files to me (that is, preferably to
me directly, as attachments, rather than to the whole sdpd list), then
I'll be happy to take a look at your problem and hopefully resolve it.

Please include the relevant input and output files, including (*.cdt,
*.qdt and edited *.dvd).

I will of course preserve any necessary confidentiality regarding the
data.

With best wishes

Robin Shirley

------------------------------------------

To:            sdpd...@yahoogroups.com
From:          Cora Lind <cl284...@cornell.edu>
Date:          Wed, 30 Oct 2002 18:09:05 -0500
Subject:       [sdpd] Crysfire/Dicvol
Reply-to:      sdpd...@yahoogroups.com

Dear all,

I am trying to index a pattern with Crysfire, and it seems possible that 
the cell is triclinic. When I wanted to confirm the cell proposed by Ito 
and Treor with Dicvol using option "3" in Crysfire 2002 (which claims to be 
"triclinic search only"), the program searched for orthorhombic and 
monoclinic cells (and proposed some, but with rather low figures of merit) 
instead of the desired triclinic cells. Did anybody use this option with 
the current Crysfire version, and did you encounter the same problem? How 
did you solve it? In an attempt to overcome this "bug", I edited the *.dvd 
file just before starting the indexing run, but the file was back to the 
original keys (searching everything BUT triclinic) when I reopened it in 
Notepad while running Dicvol. Any suggestions would be greatly appreciated.

Cora

*******************************************
Cora Lind

Postdoctoral Associate
Department of Chemistry & Chemical Biology
Baker Laboratory
Cornell University
Ithaca, NY 14853-1301

Phone:	(607) 255-4164 (W)	(607) 257-6954 (H)
Fax:		(607) 255-4137 (W)	(607) 257-6954 (H)

e-mail:	cl284...@cornell.edu
*******************************************



 

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