[gmx-users] free energy decomposition

Berk Hess gmx3 at hotmail.com
Tue Feb 3 09:37:05 CET 2009


Currently you can only get a decomposition every nstlog steps in the log file
with the mdrun option -seppot.
However, only the sum of VdW and Coulomb will be reported.


> Date: Tue, 3 Feb 2009 16:16:55 +0800
> From: friendli2000 at gmail.com
> To: gmx-users at gromacs.org
> Subject: [gmx-users] free energy decomposition
> Dear all,
> Does Gmx provide the functions to decompose the free energy calculated 
> using TI into various components, such as electrostatic, VDW, covalent 
> or contribution from each residue?
> If it has, where can I find the procedures to do it?
> thanks a lot
> Qiang
> _______________________________________________
> gmx-users mailing list    gmx-users at gromacs.org
> http://www.gromacs.org/mailman/listinfo/gmx-users
> Please search the archive at http://www.gromacs.org/search before posting!
> Please don't post (un)subscribe requests to the list. Use the 
> www interface or send it to gmx-users-request at gromacs.org.
> Can't post? Read http://www.gromacs.org/mailing_lists/users.php

Express yourself instantly with MSN Messenger! Download today it's FREE!
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://maillist.sys.kth.se/pipermail/gromacs.org_gmx-users/attachments/20090203/1ae27c10/attachment.html>

More information about the gromacs.org_gmx-users mailing list