SMMP v. 3.0—Simulating proteins and protein interactions in Python and Fortran

Abstract We describe a revised and updated version of the program package SMMP. SMMP is an open-source FORTRAN package for molecular simulation of proteins within the standard geometry model. It is designed as a simple and inexpensive tool for researchers and students to become familiar with protein simulation techniques. SMMP 3.0 sports a revised API increasing its flexibility, an implementation of the Lund force field, multi-molecule simulations, a parallel implementation of the energy function, Pyt... Title of program: SMMP Catalogue Id: ADOJ_v3_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)