pathcv_analysis
pmf_analysis calculates tangential and orthogonal coordinates to a pathway from samples. This utility is expected to be used in the context of string method calculation.
[INPUT] pathfile = ../../trajectories/path/path.dat # pathway coordinates cvfile = ../../trajectories/path/{}.dat # collective coordinates [OUTPUT] pathcvfile = {}.pathcv # path coordinates (tangential and orthogonal) [OPTION] nreplica = 4 # number of replicas