Journal of chemical theory and computation
General Equilibration of Macromolecular Systems by Kuhn-Scale Mapping and Dynamic Backmapping.
Jacob K Metcalfe, Ryan J Szukalo, Michael A Webb
Published: 202610.1021/acs.jctc.5c01332
Abstract
We present a General Approach for Macromolecular Equilibration via Restrained Simulations (GAMERS). Equilibrating polymer systems is a challenging endeavor, particularly as relaxation times often exceed timescales accessible by atomistic molecular dy…
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