├── Graphical_Abstract_no_link.png ├── Makefile ├── README.md ├── config ├── AtomsMLJ2.csv ├── AtomsMLJHe.csv ├── AtomsMLJN2.csv ├── Readme.txt └── config.in ├── headers ├── atomMLJ.hpp ├── constants.hpp ├── diffeq_deriv.hpp ├── fhandler.hpp ├── globals.hpp ├── gsang.hpp ├── mobil2.hpp ├── molecule.hpp ├── mt.h ├── potentialHe.hpp ├── potentialN2.hpp └── rotate.hpp ├── license ├── makefilegcc ├── makefileintel ├── pqr_files └── 04_1ubq_carga_4_min.pqr └── src ├── atomMLJ.cpp ├── diffeq_deriv.cpp ├── fhandler.cpp ├── globals.cpp ├── gsang.cpp ├── hpccs.cpp ├── mobil2.cpp ├── molecule.cpp ├── mt.cc ├── potentialHe.cpp ├── potentialN2.cpp └── rotate.cpp /Graphical_Abstract_no_link.png: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/cepid-cces/hpccs/HEAD/Graphical_Abstract_no_link.png -------------------------------------------------------------------------------- /Makefile: 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