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
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