[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，可为标准几何模型下的蛋白质分子模拟提供实用子程序。本包实现了用于能量及其导数计算的高效算法，此外还集成了一套能量极小化子程序与现代蒙特卡洛（Monte Carlo）算法。该软件采用三套不同的参数集计算蛋白质内部能量：ECEPP/2势能、ECEPP/3势能以及FLEX势能。蛋白质的溶剂化能量可通过……进行计算。 程序名称：SMMP 目录编号：ADOJ_v1_0 问题类型 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）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）。