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nhenriksen / speakeasy

Automates the conversion of SMIRNOFF parameters to AMBER force field files
MIT License
3 stars 2 forks source link

Proposed workflow #4

Open slochower opened 5 years ago

slochower commented 5 years ago

SMIRNOFF → unique atom types → ParmEd → prmtop, mol2, frcmod

Then... user goes through tleap with mol2 and frcmod if desired.

Then we read in original prmtop or frcmod, processed prmtop, and replace parameters for the residues in the processed prmtop with the references ones.

slochower commented 5 years ago