Thank you! appreciate it. solved the problem.

Dear all, I extracted DMF parameters from tinker AMOEBA09 parameter file and trying to run it in OpenMM. Initially, it looks okay but when I looked at energy decomposition, some energy terms are zero. i.e AmoebaAngleForce. from simtk.openmm import app import simtk.openmm as mm from simtk import unit...

Thanks Peter, working perfectly now. Appreciate it!!

Hi , a quick question, I'm using Verlet integrator with Andersen thermostat and MC aniso barostat. In case of temperature ramping I have to reassign temperature in both thermostat and barostat. Also have to add correct velocities on atoms. So I was using following script, but temperature didn't incr...