Script for Gromacs MD Simulations

http://durdagilab.com/uploads/submit_gromacs.sh.txt

Script for MM/GBSA analyses from Gromacs MD trajectories

http://durdagilab.com/uploads/submit_gromacs_analyze.sh.txt

Scripts for Cartesian coordinates to IUPAC name conversions and selection of compounds from large molecule libraries

http://durdagilab.com/uploads/Marvin_python.zip