CHARMM - A PROGRAM FOR MACROMOLECULAR ENERGY, MINIMIZATION, AND DYNAMICS CALCULATIONS
CHARMM - A PROGRAM FOR MACROMOLECULAR ENERGY, MINIMIZATION, AND DYNAMICS CALCULATIONS
复制标题
DOI：
10.1002/jcc.540040211
复制
发表时间：
1983-01-01
影响因子：
3
通讯作者：
KARPLUS, M
中科院分区：
文献类型：
--
作者：
BROOKS, BR;BRUCCOLERI, RE;KARPLUS, M
CHARMM是一个高度灵活的计算机程序，它使用经验能量函数来模拟大分子系统。该程序可以读取或模拟构建的结构，通过一阶或二阶导数技术将它们的能量最小化，执行简正模式或分子动力学模拟，并分析在这些计算中确定的结构、平衡和动态性质。描述了CHARMM可以执行的操作，并给出了一些实现细节。包括一组经验能量函数的参数和一个样本运行。
CHARMM (Chemistry atHARvardMacromolecularMechanics) is a highly flexible computer program which uses empirical energy functions to model macromolecular systems. The program can read or model build structures, energy minimize them by first‐ or second‐derivative techniques, perform a normal mode or molecular dynamics simulation, and analyze the structural, equilibrium, and dynamic properties determined in these calculations. The operations that CHARMM can perform are described, and some implementation details are given. A set of parameters for the empirical energy function and a sample run are included.