Charges++

Dependencies

cmake eigen openbabel

Build

mkdir build cd build cmake ../ make

Example usage

./charges++ --eem "testovaci_data_Ján_Randis/Sets of EEM Parameters/01 - Yang 1994/1a.txt" "Phenol Molecules/01 - NSC_4960.mol"

Name		Name	Last commit message	Last commit date
Latest commit History 9 Commits
cmake/modules		cmake/modules
testovaci_data_Ján_Randis		testovaci_data_Ján_Randis
.gitignore		.gitignore
CMakeLists.txt		CMakeLists.txt
README.md		README.md
charges++.kdev4		charges++.kdev4
convert.hpp		convert.hpp
eemparams.cpp		eemparams.cpp
eemparams.hpp		eemparams.hpp
eemsolver.cpp		eemsolver.cpp
eemsolver.hpp		eemsolver.hpp
invalidparamline.cpp		invalidparamline.cpp
invalidparamline.hpp		invalidparamline.hpp
main.cpp		main.cpp
test_convert.hpp		test_convert.hpp
test_eemparams.cpp		test_eemparams.cpp
test_eemparams.hpp		test_eemparams.hpp
undefinedeemparameter.cpp		undefinedeemparameter.cpp
undefinedeemparameter.hpp		undefinedeemparameter.hpp
verifythrow.hpp		verifythrow.hpp

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