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.
Mark
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