QM calculation related scripts for molecular biophysics and CADD

Related QM packages

Name		Name	Last commit message	Last commit date
Latest commit History 13 Commits
.idea		.idea
Gaussian_pipeline		Gaussian_pipeline
Arrowsprepare.py		Arrowsprepare.py
CP2Koptimizer.py		CP2Koptimizer.py
MOPACoptimizer.py		MOPACoptimizer.py
NWcheckResults.py		NWcheckResults.py
NWprepare.py		NWprepare.py
README.md		README.md
__init__.py		__init__.py
amplify_CMPD_TRAJEC.sh		amplify_CMPD_TRAJEC.sh
constants.py		constants.py
cp2k_to_xyz.py		cp2k_to_xyz.py
format_CPMD_TRJ.sh		format_CPMD_TRJ.sh
g09checkResults.py		g09checkResults.py
g09prepare.py		g09prepare.py
g09pyGauss.py		g09pyGauss.py
nwchem2xyz.csh		nwchem2xyz.csh
pbsPrepare.py		pbsPrepare.py
qe2xyz.py		qe2xyz.py
rdkitrotamer.py		rdkitrotamer.py
smallLigand.py		smallLigand.py