The multiscale coarse-graining method. IV. Transferring coarse-grained potentials between temperatures.
This work develops a method for the construction of multiscale coarse-grained (MS-CG) force fields at different temperatures based on available atomistic data at a given reference temperature. The validity of this theory is demonstrated numerically by applying it to construct MS-CG models of the Lennard-Jones liquid and simple point charge water model systems.
Krishna
Vinod
V
Department of Chemistry and Center for Biophysical Modeling and Simulation, University of Utah, Salt Lake City, Utah 84112-0850, USA.
Noid
Will G
WG
Voth
Gregory A
GA
D003198:Computer Simulation; D008962:Models, Theoretical; D044367:Phase Transition; D013696:Temperature; D014867:Water / Q000737:chemistry*
D014867:Water