[gmx-users] rephrase my question about torsional restraints

David Mobley dmobley at gmail.com
Wed May 25 16:28:09 CEST 2005

I wrote a question to the list several days ago about torsional
restraints (http://www.gromacs.org/pipermail/gmx-users/2005-May/015346.html),
and received no response, so let me rephrase:

In Gromacs, is there a way (or what is the best way) to impose some
torsional restraints between several non-connected atoms -- i.e.,
between atoms AB in one molecule and BC in another molecule, to
restrain relative orientations of the two molecules? I also need to
know the contribution these restraints make to the energy.

It is clear from the manual how to do this for distance restraints or
angle restraints, but not for torsions.

David Mobley

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