[gmx-users] non-global thermostatting

[Alex]

>
>
>>
> Yes.


Okay then, all running here. Thanks.


>
> What happens if instead I happen to have only the original statement?
>>
>
> You'll get a fatal error from grompp.
>
> Ah, the beauty of scripted simulations. I started a batch, in which only
one mdp file had that modification. Naturally, the script moved on to the
next one and I assumed that everything was peachy.

This approach to specifically _disabling_ thermostatting in Gromacs (as
opposed to enabling it) is a revelation to me. Live and learn. Thanks.

Alex