[gmx-users] 'conditional' pull during MD simulation

Christopher Neale chris.neale at alum.utoronto.ca
Thu Feb 2 06:13:52 CET 2017

Try gromacs with the plumed plugin ( http://www.plumed.org ). They have their own mailing list, so you can ask there, but I suspect that most things you want to do can be done that way.
From: gromacs.org_gmx-users-bounces at maillist.sys.kth.se <gromacs.org_gmx-users-bounces at maillist.sys.kth.se> on behalf of Saheem Zaidi <saheemza at usc.edu>
Sent: 01 February 2017 18:22:52
To: gmx-users at gromacs.org
Subject: [gmx-users] 'conditional' pull during MD simulation

Hi All,

I am wondering if it is possible to run a MD simulation where a 'pull' would be applied to an atom only when certain conditions are met e.g. atom within 0.5 nm of both atom A and atom B. Any ideas/suggestions would be helpful.

Thanks a lot.

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