Journal
JOURNAL OF CHEMICAL PHYSICS
Volume 141, Issue 11, Pages -Publisher
AMER INST PHYSICS
DOI: 10.1063/1.4895510
Keywords
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Funding
- [26790083]
- [25440065]
- [20118003]
- Grants-in-Aid for Scientific Research [26790083] Funding Source: KAKEN
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We develop a novel method of replica-exchange molecular dynamics (REMD) simulation, mass-scaling REMD (MSREMD) method, which improves numerical stability of simulations. In addition, the MSREMD method can also simplify a replica-exchange routine by eliminating velocity scaling. As a pilot system, a Lennard-Jones fluid is simulated with the new method. The results suggest that the MSREMD method improves the numerical stability at high temperatures compared with the conventional REMD method. For the Nos - Hoover thermostats, we analytically demonstrate that the MSREMD simulations can reproduce completely the same trajectories of the conventional REMD ones with shorter time steps at high temperatures. Accordingly, we can easily compare the computational costs of the REMD and MSREMD simulations. We conclude that the MSREMD method decreases the instability and optimizes the computational resources with simpler algorithm. (C) 2014 AIP Publishing LLC.
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