A general purpose parallel molecular dynamics simulation program

Abstract
We present a general purpose parallel molecular dynamics simulation code. The code can handle NVE, NVT, and NPT ensemble molecular dynamics, Langevin dynamics, and dissipative particle dynamics. Long-range interactions are handled by using the smooth particle mesh Ewald method. The implicit solvent model using solvent-accessible surface area was also implemented. Benchmark results using molecular dynamics, Langevin dynamics, and dissipative particle dynamics are given.

Title of program: MM_PAR
Catalogue Id: ADXP_v1_0

Nature of problem
Structural, thermodynamic, and dynamical properties of fluids and solids from microscopic scales to mesoscopic scales.

Versions of this program held in the CPC repository in Mendeley Data
ADXP_v1_0; MM_PAR; 10.1016/j.cpc.2005.12.002
ADXP_v2_0; mm_par2.0; 10.1016/j.cpc.2011.08.023

This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)

本篇摘要阐述了旨在实现通用目的的并行分子动力学模拟程序。该程序能够处理NVE、NVT以及NPT系综的分子动力学、朗格文动力学以及耗散粒子动力学。长程相互作用通过光滑粒子网格Ewald方法进行处理。同时，亦实现了利用溶剂可及表面积的隐式溶剂模型。本程序提供了基于分子动力学、朗格文动力学以及耗散粒子动力学的基准测试结果。

程序名称：MM_PAR

目录编号：ADXP_v1_0

问题性质：从微观尺度至介观尺度，探究流体与固体的结构、热力学以及动力学性质。

本程序在Mendeley Data中CPC仓库的版本如下：
ADXP_v1_0；MM_PAR；10.1016/j.cpc.2005.12.002
ADXP_v2_0；mm_par2.0；10.1016/j.cpc.2011.08.023

该程序已从贝尔法斯特女王大学（1969-2019年）所持有的CPC程序库中导入。