Nonlinear discovery of slow molecular modes using state-free reversible VAMPnets
Nonlinear discovery of slow molecular modes using state-free reversible VAMPnets
The success of enhanced sampling molecular simulations that accelerate along collective variables (CVs) is predicated on the availability of variables coincident with the slow collective motions governing the long-time conformational dynamics of a system. It is challenging to intuit these slow CVs for all but the simplest molecular systems, and …