DFM is Python based code using diffusion-map directed sampling to explore the Boltzmann distribution. It uses Openmm for molecular dynamics simulation. Currently under development.
computeKineticTemperatureModif still not working.. verify that the velocities can be passed into the formula.
In general: kinetic temperature being an observable that depends on momenta is very sensitive on the time step size (at least 1.0 femto second needed in the standard case).
computeKineticTemperatureModif still not working.. verify that the velocities can be passed into the formula.
In general: kinetic temperature being an observable that depends on momenta is very sensitive on the time step size (at least 1.0 femto second needed in the standard case).