We propose a nonequilibrium sampling method for computing free energy profiles along a given reaction coordinate. The method consists of two parts: a controlled Langevin sampler ...
Juan C. Latorre, Carsten Hartmann, Christof Sch&uu...
— The ability to use a visualisation tool to steer large simulations provides innovative and novel usage scenarios, eg the ability to use new algorithms for the computation of fr...
Matt J. Harvey, Shantenu Jha, Mary-Ann Thyveetil, ...