[gmx-users] Tau_t error
Mark.Abraham at anu.edu.au
Thu Dec 11 22:59:52 CET 2008
Manik Mayur wrote:
> 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
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