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

2018-04-11 Thread Mark Abraham
Hi, This combination is only available with the group scheme at this time, unfortunately. Probably it will work in the 2019 version. Mark On Tue, Apr 10, 2018 at 2:00 PM Mateusz Bieniek wrote: > I am simulating metallic surface together with proteins and I need to use > atom freezing to ensure

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

2018-04-10 Thread Mateusz Bieniek
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