Search found 3 matches
- Mon Apr 09, 2018 2:17 am
- Forum: OpenMM
- Topic: CustomTorsionForce: How to obtain the dihedral angle?
- Replies: 5
- Views: 362
CustomTorsionForce: How to obtain the dihedral angle?
I am using the CustomTorsionForce with the potential: "0.5*k*(1-cos(theta-theta0))" where theta is the current dihedral angle and theta0 is the equilibrium dihedral angle. I would like to compute the force of this potential with respect to theta therefore I need the current theta. Is there a way to ...
- Sun Apr 24, 2016 10:51 pm
- Forum: OpenMM
- Topic: Energy decomposition of System using CHARMM36 FF
- Replies: 3
- Views: 536
Re: Energy decomposition of System using CHARMM36 FF
Thank you so much, I managed to get OpenMM to report the energy decomposition and it matches the energy decomposition reported by NAMD! But I still cannot figure out why I am getting a lot more dihedral angles in OpenMM compared to what is reported by NAMD and in the PSF file (the dihedral section r...
- Mon Apr 11, 2016 2:33 am
- Forum: OpenMM
- Topic: Energy decomposition of System using CHARMM36 FF
- Replies: 3
- Views: 536
Energy decomposition of System using CHARMM36 FF
I have been trying to do energy decomposition of a system running CHARMM36 FF on OpenMM. I am using scripts provided by CHARMM-GUI to run the simulation because they have implemented CustomNonBondedForce to do force-based switching. After creating the system and adding in the coordinates I ran the f...