Self-learning Multiscale Simulation for Achieving High Accuracy and High Efficiency Simultaneously

Details Self-learning Multiscale Simulation for Achieving High Accuracy and High Efficiency Simultaneously Self-learning Multiscale Simulation for Achieving High Accuracy and High Efficiency Simultaneously

2009-03-17

arxiv.org/abs/0903.2897v1

J. Chem. Phys. 130, 214108(2009)

Physics

Biological Physics

14 pages, 6 figures

Scientific paper

10.1063/1.3146922

We propose a new multi-scale molecular dynamics simulation method which can achieve high accuracy and high sampling efficiency simultaneously without aforehand knowledge of the coarse grained (CG) potential and test it for a biomolecular system. Based on the resolution exchange simulations between atomistic and CG replicas, a self-learning strategy is introduced to progressively improve the CG potential by an iterative way. Two tests show that, the new method can rapidly improve the CG potential and achieve efficient sampling even starting from an unrealistic CG potential. The resulting free energy agreed well with exact result and the convergence by the method was much faster than that by the replica exchange method. The method is generic and can be applied to many biological as well as non-biological problems.

Affiliated with

Also associated with

No associations

Rating

Self-learning Multiscale Simulation for Achieving High Accuracy and High Efficiency Simultaneously does not yet have a rating. At this time, there are no reviews or comments for this scientific paper.

If you have personal experience with Self-learning Multiscale Simulation for Achieving High Accuracy and High Efficiency Simultaneously, we encourage you to share that experience with our LandOfFree.com community. Your opinion is very important and Self-learning Multiscale Simulation for Achieving High Accuracy and High Efficiency Simultaneously will most certainly appreciate the feedback.

Rate now

Comments { 0 }

Profile ID: LFWR-SCP-O-491000