Files

par-scripts

Justin Spiriti

Stiff rotatable bonds for double bonds and general simplification of …

Sep 13, 2017

3c644b6 · Sep 13, 2017

Name		Name	Last commit message	Last commit date
parent directory ..
antechamber_script		antechamber_script	separate ligand bond rotations (bug fixed), add ligand parameterizati…	Aug 19, 2016
check-all		check-all	separate ligand bond rotations (bug fixed), add ligand parameterizati…	Aug 19, 2016
check-collect		check-collect	separate ligand bond rotations (bug fixed), add ligand parameterizati…	Aug 19, 2016
check-parameters		check-parameters	separate ligand bond rotations (bug fixed), add ligand parameterizati…	Aug 19, 2016
convert-to-tinker.py		convert-to-tinker.py	separate ligand bond rotations (bug fixed), add ligand parameterizati…	Aug 19, 2016
copy-labels.py		copy-labels.py	separate ligand bond rotations (bug fixed), add ligand parameterizati…	Aug 19, 2016
create-defs-solvation.py		create-defs-solvation.py	updates to parameterization scripts	Jan 14, 2017
create-defs-solvation2.py		create-defs-solvation2.py	Stiff rotatable bonds for double bonds and general simplification of …	Sep 13, 2017
get-charge.awk		get-charge.awk	include get-charge.awk (mistakenly omitted)	May 25, 2017
new-exact-energy.txt		new-exact-energy.txt	separate ligand bond rotations (bug fixed), add ligand parameterizati…	Aug 19, 2016
parameterize-it		parameterize-it	Stiff rotatable bonds for double bonds and general simplification of …	Sep 13, 2017
parameterize-it2		parameterize-it2	Stiff rotatable bonds for double bonds and general simplification of …	Sep 13, 2017
setup-all-pdb		setup-all-pdb	separate ligand bond rotations (bug fixed), add ligand parameterizati…	Aug 19, 2016
setup-no-pdb		setup-no-pdb	update parameter scripts, not do SEDDD in Go only mode	May 16, 2017
setup-pdb		setup-pdb	separate ligand bond rotations (bug fixed), add ligand parameterizati…	Aug 19, 2016
tleap-template		tleap-template	separate ligand bond rotations (bug fixed), add ligand parameterizati…	Aug 19, 2016
unique-labels.py		unique-labels.py	update parameter scripts, not do SEDDD in Go only mode	May 16, 2017