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- Tue Apr 08, 2014 9:59 am
- Forum: OpenMM September 2012 Workshop: Rapid MD Prototyping & Simulations on GPUs
- Topic: Torsion restraint
- Replies: 0
- Views: 331
Torsion restraint
I am trying to add an additional harmonic restraint to a system to calculate the free energy of rotation. I am using the following approach: ( where kx and x0 are set to numerical values previously ) torsion = CustomTorsionForce('kx*(x - x0)^2') torsion.addPerTorsionParameter('x0') torsion.addPerTor...