[gmx-users] about T-Coupling groups
moonfine at mail.sdu.edu.cn
Mon Apr 23 16:23:34 CEST 2007
But in the [molecules] entry of my top file, there are only "Protein SOL Cl"
I don't know why the 149 atoms are not included.
How I check them?
Thanks in advance!
>From: Mark Abraham <Mark.Abraham at anu.edu.au>
>Reply-To: Discussion list for GROMACS users <gmx-users at gromacs.org>
>To: Discussion list for GROMACS users <gmx-users at gromacs.org>
>Subject: Re: [gmx-users] about T-Coupling groups
>Date:Mon, 23 Apr 2007 22:30:26 +1000
>Rui Li wrote:
> > Dear all,
> > I want run a Position-restrained dynamics simulation for my system
> > and I write a pr.mdp file.
> > below is part of the mdp file:
> > Berendsen temperature coupling is on in three groups
> > Tcoupl = berendsen
> > tau_t = 0.1 0.1 0.1
> > tc-grps = Protein SOL Cl
> > ref_t = 300 300 300
> We discussed why this was a bad idea just last week.
> > When I use grompp, it warns:
> > Fatal error:
> > 149 atoms are not part of any of the T-Coupling groups
> > what's wrong with it?
> You have 149 atoms that are not in Protein, SOL or Cl. All atoms must be
> T-coupled if any atoms are T-coupled.
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