John Chodera
2007-03-12
Department of Chemistry, Stanford University
DIRECTORIES
python/ Python code
resp/ Source code for RESP, redimensioned to handle many more conformers
examples/ Example of use on Guthrie test set
TOOLS
python/setupBatchResp.py Set up batch queue GAMESS calculations for RESP given a multi-molecule mol2 file
python/analyzeBatchResp.py Analyze results of batch GAMESS calculations
PYTHON CLASSES
python/BatchResp.py RESP and GAMESS interaction methods used by the tools above
python/Resp.py Incomplete Resp class -- ignore this for now
TESTS
python/testResp.py Test harness for python/Resp.py -- ignore this for now
choderalab / resptools Goto Github PK
View Code? Open in Web Editor NEWTools for multiconformer RESP fits using GAMES
License: MIT License