search

orionarcher / pymatgen-io-openmm

A Pymatgen IO module for setting up OpenMM simulations.
11 stars 5 forks source link

Fixed the temperature error in equilibrate_pressure.py. It was immuta… #30

Closed rdguha1995 closed 6 months ago

rdguha1995 commented 6 months ago

…ble before

rdguha1995 commented 6 months ago

This is a solution to a bug in the equilibrate_pressure simulation workflow. As discussed in http://docs.openmm.org/latest/userguide/application/02_running_sims.html#pressure-coupling, the Monte Carlo barostat assumes the simulation is being run at constant temperature, but does not actually do anything to change the temperature. So, basically the temperature remains what the context temperature was before starting the equilibrate_pressure workflow.

This fix enforces the change in temperature. It is useful in cases when you want to run this workflow at a different temperature than the previous state of the system