mlawrenz/MDSiteFinder
Averages over snapshots of alpha spheres detected by MOE or another program. Outputs VMD dx file.
scripts for analyzing protein-ligand simulations
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Averages over snapshots of alpha spheres detected by MOE or another program. Outputs VMD dx file.
Extract energies, free energies, and theoretical spectroscopic properties from Gaussian log files.
Program for running end point free energy calculations on protein-ligand complexes using AMBER and its associated MMPBSA.py program. Requires only a protein and ligand structure as input.
Public repository.