Initial commit

.gitignore

Data.ipynb

IRCpkg.yml

IRCpkg/NewtonMethod/NewtonCodeLineSearch.py

IRCpkg/NewtonMethod/__init__.py

IRCpkg/NewtonMethod/algorithm.py

IRCpkg/NewtonMethod/utils.py

IRCpkg/Templates/TestingPotentials/Note

IRCpkg/Templates/TestingPotentials/plottingPotential.py

IRCpkg/Templates/runPlainSimu/Note

IRCpkg/Templates/runPlainSimu/defaultParaFile.csv

IRCpkg/Templates/runPlainSimu/exampleFF_DF.csv

IRCpkg/Templates/runPlainSimu/exampleProteinDF.csv

IRCpkg/Templates/runPlainSimu/runPlainSimu.py

IRCpkg/__init__.py

IRCpkg/defaultParams/defaultParaFile.csv

IRCpkg/defaultParams/exampleFF_DF.csv

IRCpkg/defaultParams/exampleProteinDF.csv

IRCpkg/getBasePath.py

IRCpkg/helpers/__init__.py