On the use of mass scaling for stable and efficient simulated tempering with molecular dynamics.

Nagai, Tetsuro; Pantelopulos, George A; Takahashi, Takuya; Straub, John E

Nagai, Tetsuro; Pantelopulos, George A; Takahashi, Takuya; Straub, John E.

Afiliação

Nagai T; Department of Bioinformatics, College of Life Sciences, Ritsumeikan University, Kusatsu, Shiga 525-8577, Japan.
Pantelopulos GA; Department of Chemistry, Boston University, Boston, Massachusetts, 02215.
Takahashi T; Department of Bioinformatics, College of Life Sciences, Ritsumeikan University, Kusatsu, Shiga 525-8577, Japan.
Straub JE; Department of Chemistry, Boston University, Boston, Massachusetts, 02215.

J Comput Chem ; 37(21): 2017-28, 2016 08 05.

Article em En | MEDLINE | ID: mdl-27338239

Palavras-chave

Nosé-Hoover thermostat; generalized-ensemble algorithm; mass scaling; molecular dynamics; simulated tempering

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Texto completo: 1 Base de dados: MEDLINE Idioma: En Revista: J Comput Chem Assunto da revista: QUIMICA Ano de publicação: 2016 Tipo de documento: Article País de afiliação: Japão

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