Energy difference space random walk to achieve fast free energy calculations.
A method is proposed to efficiently obtain free energy differences. In the present algorithm, free energy calculations proceed by the realization of an energy difference space random walk. Thereby, this algorithm can greatly improve the sampling of the regions in phase space where target states overlap.
Min
Donghong
D
School of Computational Science, Florida State University, Tallahassee, Florida 32306, USA.
Yang
Wei
W
D000465:Algorithms; D001216:Asparagine / Q000737:chemistry; D002627:Chemistry, Physical / Q000379:methods*; D003198:Computer Simulation; D019277:Entropy; D004980:Ethane / Q000737:chemistry; D007930:Leucine / Q000737:chemistry; D000432:Methanol / Q000737:chemistry; D008956:Models, Chemical; D008958:Models, Molecular; D015233:Models, Statistical; D016011:Normal Distribution; D011336:Probability; D011897:Random Allocation; D013816:Thermodynamics
D001216:Asparagine; D007930:Leucine; D004980:Ethane; D000432:Methanol