(1f) Physically Validating Molecular Simulation Results

We present a number of ways that users can test whether their molecular simulation results and workflows properly obey the laws of physics they are intended to simulate. We include a number of tests of different complexity, ranging from simple post-processing analysis to more involved tests requiring additional simulations. These tests can significantly increase the reliability of MD simulations by catching a number of common simulation errors violating physical assumptions, such as integrators that do not conserve energy, deviations from the correct physical ensemble, and lack of ergodicity between degrees of freedom. To make it as easy as possible to apply these tests, we have developed an open-source and platform-independent Python library
(https://physical-validation.readthedocs.io), and we will cover in this workshop how to use these tools.