Multi-timestep integrator for the modified Andersen barostat

被引：3

作者：

Bereau, Tristan ^{[1
]}

机构：

[1] Max Planck Inst Polymer Res, Ackermannweg 10, D-55128 Mainz, Germany

来源：

Proceedings of the 28th Workshop on Computer Simulation Studies in Condensed Matter Physics (CSP2015) | 2015年 / 68卷

关键词：

multi-timestep algorithm; molecular dynamics; coarse-grained simulations; MOLECULAR-DYNAMICS; FOLDING COOPERATIVITY; SIMULATIONS; PROTEINS; MODEL;

D O I：

10.1016/j.phpro.2015.07.101

中图分类号：

O59 [应用物理学];

学科分类号：

摘要：

An extension of the multiple time-step integration following Kopf et al. (1997) for the Langevin thermostat and modified Andersen barostat is described. Proper isothermal and isobaric properties are validated on a Lennard-Jones liquid and a coarse-grained peptide-lipid model. Measurements of the configurational temperature indicate proper canonical sampling, while folding simulations of unstructured peptides into transmembrane helices provide a realistic application and suggest the maximum set of time steps usable for that model. (C) 2015 The Authors. Published by Elsevier B.V.

引用

页码：7 / 15

页数：9

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