[gmx-users] dihedral energies

Gerrit Groenhof G.Groenhof at chem.rug.nl
Mon Sep 6 17:35:32 CEST 2004

Hi Martin

Just a hint:

Maybe it is sufficient to put a strong improper over the bonds and
vary the improper angle gradually from 0 to 360 and minimize all other
degrees of freedom. This is the easiest I think, but you are left with
a small residual improper energy, but that should be substractable
afterwards. Besides if the improper force constant is chosen high
enough, the this energy should be small.

Good luck,


> Hi,
> I would like to twist two dihedrals simultaneously around 360 degrees 
> and measure the potential energy (i.e. the forcefield energy). Is this 
> possible with GROMACS and if yes does anyone know how to do it?
> Thanks!
> Martin
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