AMBER Archive (2002)

Subject: Re: carnal RST output format

From: Andy Purkiss (a.purkiss_at_mail.cryst.bbk.ac.uk)
Date: Tue Mar 19 2002 - 14:45:00 CST

On Tue, 19 Mar 2002, Bill Ross wrote:

>Date: Tue, 19 Mar 2002 11:32:36 -0800 (PST)
>From: Bill Ross <photoriot_at_yahoo.com>
>To: amber_at_heimdal.compchem.ucsf.edu
>Subject: Re: carnal RST output format
>
>> When I write a RST (restart) ouput format with
>> carnal, by default, carnal writes the number of
>> iterations at the end of the [name of the] output
>> file. Is it possible to avoid this feature? (this
>> doesn't happend with the crd format).
>
>Since multiple RST or PDB files can be written, there
>must be some way of distinguishing them. This is not
>a problem when writing mdcrd, since a single file
>contains all coordinate sets.
>
>If enough people wanted it and no one objected, I
>could change the carnal code (which is C, btw) to
>not put a number on the name of the first file in
>the series.
>
>Bill Ross
>ross_at_cgl.ucsf.edu
>

Could you change it so that the number is before the extension. This would
certainly make loading pdbs into other programs easier. Also would it be
possible to write this number somewhere in table output, so that the data
point can be more easily identified.

I've written scripts to do this, but it would be nice to have it built in.

Andy Purkiss 

-- 
"Women and cats will do as they please, and men and dogs should relax
and get used to the idea" - Robert A. Heinlein.
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|  Andy Purkiss, School of Crystallography, Birkbeck College, London  |
|           E-mail   a.purkiss_at_mail.cryst.bbk.ac.uk                   |
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