Replica exchange statistical temperature Monte Carlo
نویسندگان
چکیده
منابع مشابه
Replica exchange statistical temperature Monte Carlo.
The replica exchange statistical temperature Monte Carlo algorithm (RESTMC) is presented, extending the single-replica STMC algorithm [J. Kim, J. E. Straub, and T. Keyes, Phys. Rev. Lett. 97, 050601 (2006)] to alleviate the slow convergence of the conventional temperature replica exchange method (t-REM) with increasing system size. In contrast to the Gibbs-Boltzmann sampling at a specific tempe...
متن کاملReplica exchange statistical temperature molecular dynamics algorithm.
The replica exchange statistical temperature molecular dynamics (RESTMD) algorithm is presented, designed to alleviate an extensive increase of the number of replicas required as system size increases in the conventional temperature replica exchange method (tREM), and to obtain improved sampling in individual replicas. RESTMD optimally integrates multiple STMD (Phys. Rev. Lett. 2006, 97, 050601...
متن کاملReplica-exchange Monte Carlo scheme for bayesian data analysis.
We develop a sampling algorithm to explore the probability densities arising in Bayesian data analysis problems. Our algorithm is a multiparameter generalization of a replica-exchange Monte Carlo scheme. The strategy relies on gradual weighing of experimental data and on Tsallis generalized statistics. We demonstrate the effectiveness of the method on nuclear magnetic resonance data for a folde...
متن کاملEnhanced Monte Carlo Sampling through Replica Exchange with Solute Tempering
With a view to improving the consistency of free energy perturbation calculations in Monte Carlo simulations of protein-ligand complexes, we have implemented the replica exchange with solute tempering (REST) method in the MCPRO software. By augmenting the standard REST approach with regular attempted jumps in selected dihedral angles, our combined method facilitates sampling of ligand binding m...
متن کاملOn the acceptance probability of replica-exchange Monte Carlo trials
An analysis is presented of the average probability of accepting an exchange trial in the parallel-tempering Monte Carlo molecular simulation method. Arguments are given that this quantity should be related to the entropy difference between the phases, and results from simulations of a simple Lennard-Jones system are presented to support this argument qualitatively. Another analysis based on th...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
ژورنال
عنوان ژورنال: The Journal of Chemical Physics
سال: 2009
ISSN: 0021-9606,1089-7690
DOI: 10.1063/1.3095422