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

[Christopher Neale]

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.


Saheem
--
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-request at gromacs.org.