Landry,
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: [email protected]
Subject: [gmx-users] PMF on dihedral
To: [email protected]
Message-ID:
<[email protected]>
Content-Type: text/plain;charset=iso-8859-1
Hi
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/[email protected]/msg00384.html) without
any answer. I hope that somebody will be able to help me.
Thanks,
Landry
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