From: Eric Lang (eric.lang_at_bristol.ac.uk)
Date: Wed Nov 15 2017 - 07:58:27 CST
Dear NAMD users,
I am interested in running NPT simulations via Plumed 2.3 interfaced with Namd 2.12.
I came across this thread on the mailing list on Namd 2.12 and Plumed 2.3 : http://www.ks.uiuc.edu/Research/namd/mailing_list/namd-l.2016-2017/1730.html
and followed the link to the Namd 2.12 patch for Plumed on Giacomo Fiorin's github: https://github.com/giacomofiorin/plumed2/tree/namd-updates/patches
>From the threat on the mailing list, it is not clear to me if this patch is solely for using Namd 2.12 with Plumed 2.3 *OR* if it also fixes the bug that exists for the virial contributions from Plumed and thus enable to run NPT simulations.
If it is the case, has anyone tested it and ran NPT simulations with Plumed thanks to this patch?
Many thanks in advance!
-- Eric Lang BrisSynBio Postdoctoral Research Associate Modelling Centre for Computational Chemistry School of Chemistry - University of Bristol Bristol BS8 1TS - United Kingdom
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