[SMMP] A modern package for simulation of proteins

Abstract A Fortran package is presented which provides useful routines for molecular simulation of proteins within the standard geometry model. Highly efficient algorithms for the calculation of energy and its derivatives are implemented. A set of energy minimization routines and modern Monte Carlo algorithms are added. Three different parameter sets are used to calculate the internal energy: ECEPP/2 potential, ECEPP/3 and the FLEX potential. The solvation energy of the protein can be calculated using... Title of program: SMMP Catalogue Id: ADOJ_v1_0 Nature of problem Molecular mechanics computations and Monte Carlo simulation of proteins. Versions of this program held in the CPC repository in Mendeley Data ADOJ_v1_0; SMMP; 10.1016/S0010-4655(01)00197-7 ADOJ_v2_0; SMMP; 10.1016/j.cpc.2005.10.013 ADOJ_v3_0; SMMP; 10.1016/j.cpc.2007.11.004 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)摘要 本研究提出一款Fortran软件包，可为标准几何模型框架下的蛋白质分子模拟提供实用子程序。该软件包实现了能量及其导数计算的高效算法，集成了一系列能量极小化子程序与现代蒙特卡洛（Monte Carlo）算法。其采用三种不同参数集计算蛋白质内部能量：ECEPP/2势能、ECEPP/3势能与FLEX势能。可通过[原文未完整表述后续内容]计算蛋白质的溶剂化能量。 程序名称：SMMP 目录编号：ADOJ_v1_0 问题范畴 蛋白质的分子力学计算与蒙特卡洛模拟。 孟德尔莱数据（Mendeley Data）平台的CPC程序库中收录的该程序版本如下： ADOJ_v1_0; SMMP; 10.1016/S0010-4655(01)00197-7 ADOJ_v2_0; SMMP; 10.1016/j.cpc.2005.10.013 ADOJ_v3_0; SMMP; 10.1016/j.cpc.2007.11.004 本程序源自贝尔法斯特女王大学馆藏的CPC程序库（1969-2019年）