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

Mark Abraham mark.j.abraham at gmail.com
Wed Apr 11 13:38:55 CEST 2018


This combination is only available with the group scheme at this time,
unfortunately. Probably it will work in the 2019 version.


On Tue, Apr 10, 2018 at 2:00 PM Mateusz Bieniek <bieniekmat at gmail.com>

> 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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