期刊
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
卷 11, 期 5, 页码 1996-2002出版社
AMER CHEMICAL SOC
DOI: 10.1021/acs.jctc.5b00076
关键词
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资金
- National Center for Computational Design and Discovery of Novel Materials MARVEL
- European Union [ERC-2009-AdG-247075]
We propose a simple yet effective iterative scheme that allows us to employ the well-tempered distribution as a target distribution for the collective variables in our recently introduced variational approach to enhanced sampling and free energy calculations [Valsson and Parrinello Phys. Rev. Lett. 2014, 113, 090601]. The performance of the scheme is evaluated for the three-dimensional free energy surface of alanine tetrapeptide where the convergence can be rather poor when employing the uniform target distribution. Using the well-tempered target distribution on the other hand results in a significant improvement in convergence. The results observed in this paper indicate that the well-tempered distribution is in most cases the preferred and recommended choice for the target distribution in the variational approach.
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