[gmx-users] non-global thermostatting
nedomacho at gmail.com
Wed Aug 1 02:41:17 CEST 2018
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.
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