pandegroup/AMBER-FB15
AMBER-FB15 force field parameters, conversion scripts and validation
Developer Profile
pandegroup
Discovered public repositories for pandegroup in the GitHub catalog.
pandegroup/tip3p-tip4p-fb
Files for running MD simulations with TIP3P-FB and TIP4P-FB water models.
pandegroup/vs-utils
Virtual screening and cheminformatics utilities
pandegroup/pylearn2
A Machine Learning library based on Theano
pandegroup/scissors
SCISSORS Calculates Interpolated Shape Signatures over Rapid Overlay of Chemical Structures (ROCS) Space
pandegroup/core17issues
Public repository.
pandegroup/KDML
Kinetically Discriminatory Metric Learning -- a plugin for MSMBuilder
pandegroup/msmexplorer
MSMExplorer is a visualization system for markov state models for protein folding networks
pandegroup/IRMSD
Fast SSE2/SSE3-based code for structural RMSD computation
pandegroup/msmbuilder.parallel_assign
Parallel Assignments for MSMBuilder
pandegroup/msmaccelerator
Public repository.