[gmx-users] about T-Coupling groups

[Rui Li]

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!


ÔÚÄúµÄÀ´ÐÅÖÐÔø¾­Ìáµ½:
>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.
> 
> Mark
> _______________________________________________
> gmx-users mailing list    gmx-users at gromacs.org
> http://www.gromacs.org/mailman/listinfo/gmx-users
> Please search the archive at http://www.gromacs.org/search before posting!
> Please don't post (un)subscribe requests to the list. Use the 
> www interface or send it to gmx-users-request at gromacs.org.
> Can't post? Read http://www.gromacs.org/mailing_lists/users.php
>