Minimal changes to use new SystemGenerator for relative free energy calculations #616
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…ons to use new SystemGenerator
jchodera
changed the title
| @@ -546,13 +555,20 @@ def _solvate_system(self, topology, positions, model='tip3p',vacuum=False): | |||
| solvated_system : openmm.System | |||
| The parameterized system, containing a barostat if one was specified. | |||
| """ | |||
| # DEBUG: Write PDB file being fed into Modeller to check why MOL isn't being matched | |||
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Useful for now, but should be taken out before merge
This was referenced Jan 12, 2020
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@hannahbrucemacdonald : Is our plan to merge this, or keep this branch separate and have the |
…b/perses into minimal-systemgenerator-update
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This is a WIP PR to modify the minimal amount of code to let us use the new
SystemGeneratorfromopenmm-forcefields.I've duplicated the CDK2 test that @hannahbrucemacdonald pointed me to and am modifying the relative setup and YAML files to allow us to use any GAFF or SMIRNOFF force fields.