[gmx-users] PMF on dihedral

chris.neale at utoronto.ca chris.neale at utoronto.ca
Thu Sep 23 14:06:41 CEST 2010


you can't do  it using the  pull code, but it is possible. We did  US  
over Phi and Psi in the following paper, and you can  get the methods  
from  there. I also posted many more specifics and examples to the  
mailing list during  that time.

C. Neale, T. Rodinger, and R. Pomès, "Equilibrium exchange enhances  
the convergence rate of umbrella sampling", Chemical Physics Letters  
460, 375-381 (2008)

  -- original  message --

Message: 7
Date: Thu, 23 Sep 2010 10:26:32 +0200
From: charlier at cermav.cnrs.fr
Subject: [gmx-users] PMF on dihedral
To: gmx-users at gromacs.org
         <d336bdcad852b10d311b73239a082c55.squirrel at webmail.cermav.cnrs.fr>
Content-Type: text/plain;charset=iso-8859-1


I would like to perform calculations of potential of mean force on a
dihedral angle.
But it seems that all the options are parametrized for a PMF
calculation on a distance.

This question has been already posted 4 years ago
(http://www.mail-archive.com/gmx-users@gromacs.org/msg00384.html) without
any answer. I hope that somebody will be able to help me.



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