CONSTANT-PRESSURE MOLECULAR-DYNAMICS SIMULATION - THE LANGEVIN PISTON METHOD
CONSTANT-PRESSURE MOLECULAR-DYNAMICS SIMULATION - THE LANGEVIN PISTON METHOD
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DOI：
10.1063/1.470648
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发表时间：
1995-09-15
影响因子：
4.4
通讯作者：
BROOKS, BR
中科院分区：
文献类型：
--
作者：
FELLER, SE;ZHANG, YH;BROOKS, BR
提出了一种在恒压下进行分子动力学模拟的新方法。在该方法中，这是基于扩展系统形式主义介绍的Andersen，确定性的运动方程的活塞自由度的朗之万方程取代;一个合适的选择碰撞频率，然后消除非物理的“振铃”的体积与活塞质量。在这种方式下，它类似于Berendsen及其同事开发的“弱耦合算法”，可以在没有活塞质量效应的情况下进行分子动力学模拟。然而，它示出，弱耦合算法诱导人工制品的模拟，这可能是相当严重的非均匀系统，如含水生物聚合物或液体/液体界面。
A new method for performing molecular dynamics simulations under constant pressure is presented. In the method, which is based on the extended system formalism introduced by Andersen, the deterministic equations of motion for the piston degree of freedom are replaced by a Langevin equation; a suitable choice of collision frequency then eliminates the unphysical ''ringing'' of the volume associated with the piston mass. In this way it is similar to the ''weak coupling algorithm'' developed by Berendsen and co-workers to perform molecular dynamics simulation without piston mass effects. It is shown, however, that the weak coupling algorithm induces artifacts into the simulation which can be quite severe for inhomogeneous systems such as aqueous biopolymers or liquid/liquid interfaces.