GitHub - fylinhub/Drude-Force-Field-Parametrization-Tutorial: Tutorial for parametrization of small molecule Drude polarizable force field

fylinhub / Drude-Force-Field-Parametrization-Tutorial Public

Tutorial for parametrization of small molecule Drude polarizable force field

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Name		Name	Last commit message	Last commit date
Latest commit History 2 Commits
aniso_nma		aniso_nma
dihedral_fitting		dihedral_fitting
drude_water_interaction		drude_water_interaction
gauss_input		gauss_input
gauss_opt		gauss_opt
gauss_water		gauss_water
mcsa		mcsa
quick_bond_angle		quick_bond_angle
rare_gas		rare_gas
vdw_parameters		vdw_parameters
vibration_spectra		vibration_spectra
00README_2017_4_5.pdf		00README_2017_4_5.pdf
0_build_chlb.inp		0_build_chlb.inp
0_build_chlb.out		0_build_chlb.out
0_build_clet.inp		0_build_clet.inp
1_polar_dipole.inp		1_polar_dipole.inp
1_polar_dipole.out		1_polar_dipole.out
chlb_init.pdb		chlb_init.pdb
chlb_min.crd		chlb_min.crd
chlb_min.pdb		chlb_min.pdb
clet_init.pdb		clet_init.pdb
clet_min.crd		clet_min.crd
clet_min.pdb		clet_min.pdb
polar.dipole.clet.dat		polar.dipole.clet.dat
polar.efield.str		polar.efield.str
toppar_drude_example.str		toppar_drude_example.str
toppar_drude_master_example.str		toppar_drude_master_example.str