Multigraining: an algorithm for simultaneous fine-grained and coarse-grained simulation of molecular systems.
A method to combine fine-grained and coarse-grained simulations is presented. The coarse-grained particles are described as virtual particles defined by the underlying fine-grained particles are described as virtual particles defined by the underlying fine-grained particles. The contribution of the two grain levels to the interaction between particles is specified by a grain-level parameter lambda. Setting lambda = 0 results in a completely fine-grained simulation, whereas lambda = 1 yields a simulation governed by the coarse-grained potential energy surface with small contributions to keep the fine-grained covalently bound particles together. Simulations at different lambda values may be coupled using the replica-exchange molecular dynamics method to achieve enhanced sampling at the fine-grained level.
Christen
Markus
M
Laboratory of Physical Chemistry, Swiss Federal Institute of Technology Zürich, ETH-Zürich, CH-8093 Zürich, Switzerland.
van Gunsteren
Wilfred F
WF