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jthorton / de-forcefields

Transferable Double Exponential non-bonded potential for condensed phase simulations of small molecules
MIT License
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DE-Force-1 #1

Closed jthorton closed 1 year ago

jthorton commented 1 year ago

This PR adds the first set of DE-Force-1 force fields with and without constraints. All smirks types which were unoptimised covering elements F, S, P and I and some Hydrogen and Carbon types have been removed.

The plugin setup has been added and the required package files added.