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leelasd / ligpargen

A repository for tutorials and FAQ's about LigParGen
http://traken.chem.yale.edu/ligpargen/
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[feature request] interface for molecule > 200 atoms by submitting QM files #36

Open fhh2626 opened 5 years ago

fhh2626 commented 5 years ago

Dear LigParGen developers,

I want to simulate a large organic molecule (>200 atoms), but current version of LigParGen can only deal with molecules <= 200 atoms. I understand that this is because the QM calculation for large molecules is time-consuming. To address this issue, is it possible to provide an interface, such that I can submit an output of calculation by a QM software (for instance, Orca), to generate OPLS parameters for large molecules?

Thanks, Haohao

annamzj commented 4 years ago

Hi, did you receive answers?

Thanks,