Anil Kumar wrote:
Dear David,
Thanks for advice, i had made the changes but still getting the same error
that
Fatal error:
Atomtype 'SD' not found!
SDMSO 32.06000 ; DMSO Sulphur (solvent)
CDMSO 15.03500 ; DMSO Carbon (solvent)
ODMSO 15.99940 ; DMSO Oxygen (solvent)
**************Changes Made in ffG43a1.atp file***********************
SD 32.06000 ; DMSO Sulphur (solvent)
CD 15.03500 ; DMSO Carbon (solvent)
OD 15.99940 ; DMSO Oxygen (solvent)
I am totally helpless and clueless in finding my mistakes.Any help,hint,
suggestions are most welcome.
Thanks,
With Regards
anil
Today's Topics:
1. Re: Error while doing EM in DMSO. (David van der Spoel)
Date: Wed, 16 May 2007 21:07:54 +0200
From: David van der Spoel <[EMAIL PROTECTED]>
Subject: Re: [gmx-users] Error while doing EM in DMSO.
To: Discussion list for GROMACS users <gmx-users@gromacs.org>
Message-ID: <[EMAIL PROTECTED]>
Content-Type: text/plain; charset=ISO-8859-1; format=flowed
Anil Kumar wrote:
Dear Users,
First of all thank you Mark, yes you are right. it was problem of force
field and topoloy file mismatch.
I have made changes in the ffG43a1 residue toplogy file for DMSO., but
still getting the same error. Please let me know if i am doing some
mistake.
If the problem is the missing masses, then just add them in the [atoms]
section. (Chapter 5)
--
they should be added in the top file. the atp is not used for anything
(except for confusing people unfortunately)
--
David.
________________________________________________________________________
David van der Spoel, PhD, Assoc. Prof., Molecular Biophysics group,
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596, 75124 Uppsala, Sweden
phone: 46 18 471 4205 fax: 46 18 511 755
[EMAIL PROTECTED] [EMAIL PROTECTED] http://folding.bmc.uu.se
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