[gmx-users] Re: gmx-users Digest, Vol 56, Issue 39
manik.mayur at gmail.com
Fri Dec 12 05:06:46 CET 2008
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.
Date: Fri, 12 Dec 2008 08:59:52 +1100
> From: Mark Abraham <Mark.Abraham at anu.edu.au>
> Subject: Re: [gmx-users] Tau_t error
> To: Discussion list for GROMACS users <gmx-users at gromacs.org>
> Message-ID: <49418D58.9010501 at anu.edu.au>
> 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.
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