new tool to discard solvent after sampling, some cosmetic changes
new tool to discard solvent after sampling, some cosmetic changes
cosmetic changes
New tool to find transistion state
Merge branch 'develop' of github.com:CMD-at-ZIB/ZIBMolPy into develop
added user-options for method
transition node sampling, minor adjustments of other tools
transition matrices and cosmetic change in phi method
new plot: nodes vs. chi
Merge branch 'develop' of github.com:CMD-at-ZIB/ZIBMolPy into develop
fix in gelman-rubin, cosmetics
basic multistart support
merging of edr files for multistart mdrun
Merge branch 'develop' of github.com:CMD-at-ZIB/ZIBMolPy into develop
basic multistart support
basic energy rerun support
small bugfixes and convenience stuff
full rerun functionality added
changed save method to be more robust and allow to create neighbours only for important nodes
added feature to delete all files from ready nodes except pdb output