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OpenMM is a toolkit for molecular simulation using high performance GPU code.
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Printing Pressure/Stress Tensors for CMD Simulation #2915

Closed jmt0518 closed 3 years ago

jmt0518 commented 4 years ago

Hello,

Our research team is conducting molecular dynamics simulations of various molten salts through openmm. Right now we are working with a LiF mixture and are wanting to calculate the viscosity using Green-Kubo equilibrium methods. However, this requires integration of the pressure or stress tensors on the (off) diagonals components. I have looked through and have not found whether or not openmm has this options available for implementation anywhere.

Any help would be appreciated!

Thanks, Jared

proteneer commented 4 years ago

OpenMM does not compute the virial.