[gmx-users] Andersen thermostat with NPT - nstcomm < nstcalenergy

Simon Kit Sang Chu simoncks1994 at gmail.com
Sun Aug 27 16:20:36 CEST 2017

Hi every user and supporting staff,

I am using Andersen thermostat in NPT simulation. nstcomm was required to
be 1. However, I received another complaint - nstcomm < nstcalenergy. Yet,
I failed to find nstcalenergy in neither mdp and manual. Is there anywhere
I missed to calibrate nstcalenergy?

Also, I intend to find the diffusivity of a small molecule in organic
solvent. Using Bersenden pressure control, as warned by GROMACS, will ruin
the calculation. Which pressure control is suggested for this purpose yet

Finally, I believe no constraint should be applied with Andersen. Andersen
massive however might work.

Thank you.


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