Hi Mark, Thanks for your reply. I used tau_t=0 for the groups to which I do not wish to apply T-coupling as it was suggested in the manual. Could you please explain what did you meant by modifying tc_grps for removal of T-coupling for a certain group? As if I remove the specific group's name from the tc_grps, it gives an error saying that: "X atoms are not part of any of the T-Coupling groups." So what should I do now, I am really confused.
Thanks Manik Date: Fri, 12 Dec 2008 08:59:52 +1100 > From: Mark Abraham <[email protected]> > Subject: Re: [gmx-users] Tau_t error > To: Discussion list for GROMACS users <[email protected]> > Message-ID: <[email protected]> > Content-Type: text/plain; charset=ISO-8859-1; format=flowed > > Manik Mayur wrote: > > Hi, > > I am trying to remove thermostat on a certain group of atoms by taking > > tau_t = 0. But upon using grompp it says: > > > > "For proper thermostat integration tau_t (0) should be more than an > > order of magnitude larger than delta_t." > > > > And gives a warning. This was not there in v3.3. Is this a bug or should > > I ignore it? > > The proper way to remove temperature coupling is to modify tc_grps. See > the equations in section 3.4.5 for a clue why a tau of zero might cause > a problem. > > Mark > > > ------------------------------ > > > -- _________________ HAPAX LEGOMENA
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