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openforcefield / amber-ff-porting

Scratch space for porting amber FFs into SMIRNOFF format
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Make prototype of using OpenMM to compute energies from prmtop + coordinates #6

Closed j-wags closed 3 years ago

j-wags commented 4 years ago

During validation, it'll be easiest if we can compute energies using the same engine. @dscerutti can choose to use AMBER or OpenMM for this -- We already have lots of examples of going from OpenMM to AMBER, but this Issue is to find a code snippet to convert the AMBER prmtop to an OpenMM System.

j-wags commented 3 years ago

This is resolved by code implemented in the test_parameterize.py script