GROMACS Stochastic Dynamics and BAOAB Are Equivalent Configurational Sampling Algorithms
Author:
Affiliation:
1. Department of Biology, Chemistry, Pharmacy, Freie Universität Berlin, Arnimallee 22, D-14195 Berlin, Germany
Funder
Deutsche Forschungsgemeinschaft
Publisher
American Chemical Society (ACS)
Subject
Physical and Theoretical Chemistry,Computer Science Applications
Link
https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.2c00585
Reference52 articles.
1. Thermostat Algorithms for Molecular Dynamics Simulations
2. Efficient Algorithms for Langevin and DPD Dynamics
3. Rational Construction of Stochastic Numerical Methods for Molecular Sampling
4. Robust and efficient configurational molecular sampling via Langevin dynamics
5. Accurate sampling using Langevin dynamics
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