[gmx-users] user-defined proper dihedrals and restraints

Christoph Freudenberger christoph.freudenberger at chemie.uni-ulm.de
Fri Oct 18 09:09:02 CEST 2002

Chris O'Brien wrote:
> Second, is there an easy way to lock (constraint or restraint) a single 
> dihedral angle during a simulation?  
Try using an improper diheadral function and maybe increase the force
constant a little bit - depending on how strongly you want to
keep that fixed.
I did that once in my first handmade topology because i didn't want
to worry about the correct magnitude of the rot-barrier and it worked
quite well.

Christoph Freudenberger
Abt. Organische Chemie I AK Siehl - Uni Ulm -Tel: ++49-731-502-2785

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