Generalized Scalable Multiple Copy Algorithms for Molecular Dynamics Simulations in NAMD.

ABSTRACT: Computational methodologies that couple the dynamical evolution of a set of replicated copies of a system of interest offer powerful and flexible approaches to characterize complex molecular processes. Such multiple copy algorithms (MCAs) can be used to enhance sampling, compute reversible work and free energies, as well as refine transition pathways. Widely used examples of MCAs include temperature and Hamiltonian-tempering replica-exchange molecular dynamics (T-REMD and H-REMD), alchemical free energy perturbation with lambda replica-exchange (FEP/λ-REMD), umbrella sampling with Hamiltonian replica exchange (US/H-REMD), and string method with swarms-of-trajectories conformational transition pathways. Here, we report a robust and general implementation of MCAs for mol

SUBMITTER: Jiang W 

PROVIDER: S-EPMC4059768 | biostudies-literature | 2014 Mar

REPOSITORIES: biostudies-literature