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jthorton / de-forcefields

Transferable Double Exponential non-bonded potential for condensed phase simulations of small molecules
MIT License
20 stars 2 forks source link

Openmm energy tests #4

Closed jthorton closed 7 months ago

jthorton commented 1 year ago

Make sure the energy of a system parameterised with a DE-FF can be calculated.

jthorton commented 1 year ago

3af70a8 shows we need a new release of smirnoff-plugins to be able to build an openmm simulation.