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ICAMS / calphy

A Python library and command line interface for automated free energy calculations
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About helpers.set_potential() #10

Closed foranewlife closed 2 years ago

foranewlife commented 2 years ago

Hello Can I use 'fix client/md' to get the potentials from other potential calculation software? And go further, if I use any fix command, could calphy run correctly?

Thanks for your attention.

srmnitc commented 2 years ago

Thanks for opening the issue. Calphy needs to scale the forces directly, so it can only work with a specified set of potentials. The list is here. The restriction comes from the fact that the interatomic potential needs to support fix adapt command in LAMMPS. We are working on a different approach that removes this limitation, but it is not ready yet.

For other fix commands, it should not be problem, as long as the actual thermodynamic ensemble is maintained. I will close the issue now, but will be happy to update when we can support any potential, even through fix client/md. Thanks!