pandegroup/AMBER-FB15
AMBER-FB15 force field parameters, conversion scripts and validation
Files for running MD simulations with TIP3P-FB and TIP4P-FB water models.
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AMBER-FB15 force field parameters, conversion scripts and validation
Virtual screening and cheminformatics utilities
A Machine Learning library based on Theano
SCISSORS Calculates Interpolated Shape Signatures over Rapid Overlay of Chemical Structures (ROCS) Space