[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)