期刊
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
卷 12, 期 2, 页码 486-498出版社
AMER CHEMICAL SOC
DOI: 10.1021/acs.jctc.5b00751
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资金
- Deutsche Forschungsgemeinschaft [SFB749/C4]
- 'Bavarian Competence Network for Technical and Scientific High Performance Computing' (KONWIHR-III)
Continuous tempering molecular dynamics (CTMD) generalizes simulated tempering (ST) to a continuous temperature space. Opposed to ST the CTMD equations of motion are fully deterministic and feature a conserved quantity that can be used to validate the simulation. Three variants of CTMD are discussed and compared by means of a simple test system. The implementation features of the most stable and simplest variant CTMD-U in the program package IPHIGENIE are described. Two applications alanine dipeptide (Ac-Ala-NHMe) in explicit water and octa-alanine (Ac-(Ala)8-NHMe) simulated in a dielectric continuum demonstrate the functionality of CTMD-U. Furthermore; they serve to evaluate its sampling efficiency. Here, CTMD-U outperforms ST by 35% and replica exchange even by 75%.
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