This PR includes some refactoring, changes in the openMM call and postprocessing scripts
Todos
Adding post processing script (scripts/submit.sh)
Changing analysis methods to properties
Changing python openMM call to include output to restart file and change input from rst to crd file
Renaming mutations to emphasis the two different protocols: steric and charge
Start adding functions to reorder indices for steric mutations
Description
This PR includes some refactoring, changes in the openMM call and postprocessing scripts
Todos
Adding post processing script (scripts/submit.sh) Changing analysis methods to properties Changing python openMM call to include output to restart file and change input from rst to crd file Renaming mutations to emphasis the two different protocols: steric and charge Start adding functions to reorder indices for steric mutations