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

[Christoph Freudenberger]

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.

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