[gmx-users] non-global thermostatting
jalemkul at vt.edu
Tue Jul 31 22:22:40 CEST 2018
On 7/31/18 4:13 PM, Alex wrote:
>> No, as all atoms have to be specified within some group. But you can
>> disable thermostatting on a given group by setting tau_t = -1.
>> Not sure I understand... I have several groups (say, GRP1, GRP2, etc) and
> the only one I want to be thermostatted is SOL. Does that mean that I
> should have something like:
> tc-grps = SOL GRP1 GRP2 ...
> tau_t = 0.1 -1 -1 ...
> What happens if instead I happen to have only the original statement?
You'll get a fatal error from grompp.
Justin A. Lemkul, Ph.D.
Virginia Tech Department of Biochemistry
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jalemkul at vt.edu | (540) 231-3129
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