Defining an Optimal Metric for the Path Collective Variables¶

comet.zip for the simulations described in the following publication:

Hovan, L., Comitani, F. & Gervasio, F. L. Defining an Optimal Metric for the Path Collective Variables. J. Chem. Theory Comput. 15, 25–32 (2019). doi: 10.1021/acs.jctc.8b00563.