[gmx-users] Free energy of dihedral restraint

Robert Johnson bobjohnson1981 at gmail.com
Mon Mar 17 18:01:14 CET 2008

Hello everyone,
I posted this question a week ago and no one commented on it. I would
appreciate it if someone could answer this. I would like to compute
the free energy of turning on orientation restraints (1 distance, 2
angle, 3 dihedral). I'm using Gromacs v. 3.3.1 and there doesn't seem
to be a way to perturb the dihedral restraints section of the topology
file. Has this feature been implemented in v. 3.3.3? I didn't see any
documentation about this in the revision history. Are there plans to
implement this at some point? It is possible to perturb distance and
angle restraints, but it looks like dihedral restraints are treated
differently. For example, grompp doesn't even list dihedral restraints
when outputting the total number of bonded interactions.

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