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 <[EMAIL PROTECTED]> >Reply-To: Discussion list for GROMACS users <gmx-users@gromacs.org> >To: Discussion list for GROMACS users <gmx-users@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@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 [EMAIL PROTECTED] > Can't post? Read http://www.gromacs.org/mailing_lists/users.php > _______________________________________________ gmx-users mailing list gmx-users@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 [EMAIL PROTECTED] Can't post? Read http://www.gromacs.org/mailing_lists/users.php
