[gmx-users] Freezing atoms, energy group exclusion and pressure calculation

Mateusz Bieniek bieniekmat at gmail.com
Tue Apr 10 14:00:13 CEST 2018

I am simulating metallic surface together with proteins and I need to use
atom freezing to ensure that the pressure calculation is correct.

In the documentation the user is told to use "energy group exclusions"
together with freezing atoms. However, the "energygrp-excl" does not work
together with Verlet cutoff-scheme - and has not worked for at least two
years now.

Is the "energy group exclusions" going to be implement any time soon? Do
you know any alternative way to use NPT together with freezing atoms?

Thanks, Mat

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