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- Thu Aug 06, 2020 6:46 am
- Forum: OpenMM
- Topic: CustomCVForce crashes simulation with very high kinetic energy.
- Replies: 1
- Views: 102
CustomCVForce crashes simulation with very high kinetic energy.
I am trying to implement a fraction-of-native-contacts (Qf) force to apply it in umbrella sampling calculations. First, I am using a CustomBondForce to add each native contact contribution as: energy_function = '(1/N)*(1/(1+exp(beta*(r-lambda*r0))))' Qf = CustomBondForce(energy_function) Where N is ...