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 -- Gromacs Users mailing list * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists * For (un)subscribe requests visit https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to gmx-users-requ...@gromacs.org.
