ProtoMD: A prototyping toolkit for multiscale molecular dynamics

This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)

Abstract
ProtoMD is a toolkit that facilitates the development of algorithms for multiscale molecular dynamics (MD) simulations. It is designed for multiscale methods which capture the dynamic transfer of information across multiple spatial scales, such as the atomic to the mesoscopic scale, via coevolving microscopic and coarse-grained (CG) variables. ProtoMD can be also be used to calibrate parameters needed in traditional CG-MD methods. The toolkit integrates ‘GROMACS wrapper’ to initiate MD simula...

Title of program: ProtoMD
Catalogue Id: AEZN_v1_0

Nature of problem
Prototyping multiscale coarse-grained algorithms for molecular dynamics.

Versions of this program held in the CPC repository in Mendeley Data
AEZN_v1_0; ProtoMD; 10.1016/j.cpc.2016.01.014

本程序源自贝尔法斯特女王大学馆藏的CPC程序库（1969年-2018年）

摘要
ProtoMD是一款助力多尺度分子动力学（molecular dynamics, MD）模拟算法开发的工具包。其针对能够通过协同演化的微观与粗粒度（coarse-grained, CG）变量，实现跨多空间尺度——如从原子尺度到介观尺度——的信息动态传递的多尺度方法而设计。此外，ProtoMD还可用于校准传统CG-MD方法所需的参数。该工具包集成了“GROMACS封装器”以启动MD模拟……

程序名称：ProtoMD
目录编号：AEZN_v1_0

问题本质
面向分子动力学的多尺度粗粒度算法原型开发。

门德利数据（Mendeley Data）平台CPC程序库中收录的本程序版本：
AEZN_v1_0; ProtoMD; 10.1016/j.cpc.2016.01.014