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

[Simon Kit Sang Chu]

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
compatible?

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

Thank you.

Regards,
Simon