Make a function for pyfrag to combine backwards and forwards paths.
pyfrag combine_paths path1.ams.rkf path2.ams.rkf output.xyz
This should also determine if one of the paths or both have to flipped. For this we can compare RMSDs between first and final structures in each path.
Make a function for pyfrag to combine backwards and forwards paths.
pyfrag combine_paths path1.ams.rkf path2.ams.rkf output.xyzThis should also determine if one of the paths or both have to flipped. For this we can compare RMSDs between first and final structures in each path.