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- Sun Aug 14, 2022 8:02 am
- Forum: OpenMM
- Topic: FES convergence issue on metadynamics simulation
- Replies: 2
- Views: 331
FES convergence issue on metadynamics simulation
Hi. I have some problems while running OpenMM 7.5 well-tempered metadynamics module. I'm trying to calculate the two-dimensional FES utilizing metadynamics module. Two bias variables are defined accordingly: biasCA = BiasVariable(cvCA,0.0,2.0,0.1,False) biastheta = BiasVariable(cvtheta, -rad/2, rad/...