Hi Justin,
I have resolved problem: A typo for the NH2 cap dihedral parameters in
ff53a6.rtp file (as you indicate in your tutorial).
Thank you
Stef.
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Today's Topics:
1. Re: g_wham error (Justin A. Lemkul)
2. Re: How to edit the cgnr and charge fields of a ITP file with
the result of Gaussian? (Justin A. Lemkul)
3. Re: How to edit the cgnr and charge fields of a ITP, file
with the result of Gaussian? (Thomas Schlesier)
4. Re: Add acetyl and amide caps to a peptide with pdb2gmx
(Justin A. Lemkul)
5. Re: How to edit the cgnr and charge fields of a ITP file with
the result of Gaussian? (Mark Abraham)
6. Re: density and intramolecular interactions (Mark Abraham)
----------------------------------------------------------------------
Message: 1
Date: Fri, 11 Sep 2009 06:19:13 -0400
From: "Justin A. Lemkul" <[email protected]>
Subject: Re: [gmx-users] g_wham error
To: Discussion list for GROMACS users <[email protected]>
Message-ID: <[email protected]>
Content-Type: text/plain; charset=ISO-8859-1; format=flowed
Ragnarok sdf wrote:
While trying to analyse my several windows with g_wham the following error
appears :
Fatal error:
Pull geometry direction not supported
my entry files consist on the several px.xvg listed in a .dat entry file and
the several .tpr from each of the simulations also listed in a tpr.dat file
Right, but error is coming from the .tpr files, themselves, sort of.
Unfortunately g_wham only works when you've specified "pull_geometry = distance"
in the .mdp file. Maybe this should be documented somewhere? g_wham -h does
not make this clear.
-Justin
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