CHARMM‐GUI Enhanced Sampler for various collective variables and enhanced sampling methods
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DOI: 10.1002/pro.4446
Abstract: Enhanced sampling methodologies modifying underlying Hamiltonians can be used for the systems with a rugged potential energy surface that makes it hard to observe convergence using conventional unbiased molecular dynamics (MD) simulations. We present CHARMM‐GUI… read more here.
Keywords: gui enhanced; enhanced sampling; enhanced sampler; charmm gui ... See more keywords