Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
5382885 | Chemical Physics Letters | 2012 | 6 Pages |
Abstract
⺠Our method can determine parameters of a free energy in molecular simulations. ⺠Free-energy gradients from temperature-accelerated MD are used on-the-fly. ⺠We demonstrate our method in derived effective potentials for coarse-grained simulations.
Related Topics
Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
Cameron F. Abrams, Eric Vanden-Eijnden,