G-JF恒温器用于软物质模拟中的精确分层取样
The G-JF Thermostat for Accurate Configurational Sampling in Soft-Matter Simulations
摘要：
我们实现了统计上健全的G-JF恒温Langevin动力学模拟到ESPREesSo分子包的大规模模拟软物质系统。实施的集成方法进行测试，目前使用的分子包在模拟流体双层膜的积分器。而后者表现出的采样统计，随着积分时间步长dt增加的偏差，前者重现近正确的配置统计所有dt的稳定范围内的模拟。我们的结论是，非常温和的修改现有的代码，可以显着提高性能的统计抽样使用朗之万恒温器。
英文摘要：
We implement the statistically sound G-JF thermostat for Langevin Dynamics simulations into the ESPREesSo molecular package for large-scale simulations of soft matter systems. The implemented integration method is tested against the integrator currently used by the molecular package in simulations of a fluid bilayer membrane. While the latter exhibits deviations in the sampling statistics that increase with the integration time step dt, the former reproduces near-correct configurational statistics for all dt within the stability range of the simulations. We conclude that, with very modest revisions to existing codes, one can significantly improve the performance of statistical sampling using Langevin thermostats.
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