[gmx-users] non-global thermostatting

[Justin Lemkul]

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 ...
>
> ?

Yes.

> What happens if instead I happen to have only the original statement?

You'll get a fatal error from grompp.

-Justin

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Justin A. Lemkul, Ph.D.
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Virginia Tech Department of Biochemistry

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