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openforcefield / standards

A repository of the standards employed across the Open Force Field Consortium.
https://openforcefield.github.io/standards
MIT License
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SMIRNOFF: LJPME not allowed #11

Open mattwthompson opened 3 years ago

mattwthompson commented 3 years ago

It probably should be; it's supported in the biggest simulation engines, has valid scientific basis, and sees use in force fields elsewhere.

mattwthompson commented 3 years ago

Blocked by #15

davidlmobley commented 2 years ago

Re LJ-PME, we definitely want it, as there is a very strong argument for using it e.g. in binding free energy calculations. We probably want this to be called something like "lattice-sum LJ" or similar, again not specifying the exact algorithm (so avoiding the term "PME").

mrshirts commented 2 years ago

Yes, P3M from LAMMPS is essentially equivalent to PME LJ.