GitHub - TinkerTools/polfit: Polfit: Fit Parameters to QM, MM and MD Simulation Data

TinkerTools / polfit Public

Polfit: Fit Parameters to QM, MM and MD Simulation Data

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Name		Name	Last commit message	Last commit date
Latest commit History 148 Commits
analyzetool.egg-info		analyzetool.egg-info
analyzetool		analyzetool
build/lib/analyzetool		build/lib/analyzetool
dist		dist
.gitignore		.gitignore
298k-analysis.ipynb		298k-analysis.ipynb
compute_torque.py		compute_torque.py
compute_virial2.py		compute_virial2.py
compute_visc-gk.py		compute_visc-gk.py
compute_visc.py		compute_visc.py
convert_to_numpy.py		convert_to_numpy.py
get_pressure_tensor.py		get_pressure_tensor.py
get_pressure_tensor2.py		get_pressure_tensor2.py
get_pressure_tensor_parallel.py		get_pressure_tensor_parallel.py
get_pressure_tensor_parallel2.py		get_pressure_tensor_parallel2.py
liq_avgpy.py		liq_avgpy.py
molecular_polarizability.pynb		molecular_polarizability.pynb
process_dimer.py		process_dimer.py
process_dimer2.py		process_dimer2.py
process_prmfile.py		process_prmfile.py
runfit.py		runfit.py
setup.py		setup.py
simtools.py		simtools.py
xyztopsi4.py		xyztopsi4.py

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