[gmx-users] limitations in tau_t and ref_t values
gmx3 at hotmail.com
Tue May 17 08:29:11 CEST 2005
>From: Monique Brito <moniquebrito at yahoo.com.br>
>Reply-To: Discussion list for GROMACS users <gmx-users at gromacs.org>
>To: gmx-users at gromacs.org
>Subject: [gmx-users] limitations in tau_t and ref_t values
>Date: Mon, 16 May 2005 20:18:32 -0300 (ART)
>I´m doing the simulation in vacuo, then I have no
>Below I send the md.mdp file.
>The Index file has Protein_A, Protein_B, MKC and
>all residues seen in the md.mdp file.
>I want to find the lennard-jones and coulomb
>interactions between the ligand MKC and the
>residues shown below.
>When I run grompp, gromacs return an error, it
>says "there is 56 groups, but only 22 tau_t and
>ref_t values". But I have put all values! Are
>there some limitations in the number of tc_grps
The only limitation is 4096 characters in an mdp file
right hand side.
>From your mail (although it is linewrapped many times)
I would guess you have a linebreak after 22 values.
All values should be on one line.
But it would be much better to only use one or a few
temperature coupling groups.
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