[SMMP] A modern package for simulation of proteins

Published: 1 August 2001| Version 1 | DOI: 10.17632/zvg5pk78wg.1
Frank Eisenmenger, Ulrich H.E. Hansmann, Shura Hayryan, Chin-Kun Hu


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)



Molecular Biology, Biological Sciences, Computational Physics