GENESIS Input Example: Calculate tangential and orthogonal coordinates to a pathway from samples (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