[gmx-users] Re: gmx-users Digest, Vol 56, Issue 39

Mark Abraham Mark.Abraham at anu.edu.au
Fri Dec 12 07:49:29 CET 2008

Manik Mayur wrote:
> 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.

Hmm, I must be wrong on that point.

Now that I think about it, to decouple a thermostat requires a very 
*large* time constant tau, so if grompp requires T-coupling on all atoms 
or none, then the way to do what you want is to use a ridiculously large 
value of tau - say 10^20.


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