Predicting reaction coordinates in energy landscapes with diffusion anisotropy

摘要

We consider a range of model potentials with metastable states undergoingmolecular dynamics coupled to a thermal bath in the high friction regime, andconsider how the optimal reaction coordinate depends on the diffusionanisotropy. For this we use our recently proposed method 'Spectral gapoptimization of order parameters (SGOOP)' (Tiwary and Berne, Proc. Natl. Acad.Sci. 113 2839 2016). We show how available information about dynamicalobservables in addition to static information can be incorporated into SGOOP,which can then be used to accurately determine the 'best' reaction coordinatefor arbitrary anisotropies. We compare our results with transmissioncoefficient calculations and published benchmarks where applicable or availablerespectively.