Landry,
I replied earlier, but it didn't seem to make it to the list. If 2
show up then they are identical.
The mailing list archive post that you cite is actually talking about
a (3-point) angle and not a (4-point) dihedral angle.
If you want dihedral angles, then take a look at how we did US on
dihedrals:
C. Neale, T. Rodinger, and R. Pomès, "Equilibrium exchange enhances
the convergence rate of umbrella sampling", Chemical Physics Letters
460, 375-381 (2008).
I also posted to the list about how to do it around that time. If you
search you should be able to find it.
Chris.
-- original message --
charlier at cermav.cnrs.fr charlier at cermav.cnrs.fr
Thu Sep 23 10:26:32 CEST 2010
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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/gmx-users@gromacs.org/msg00384.html) without
any answer. I hope that somebody will be able to help me.
Thanks,
Landry
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