SMMP (Simple Molecular Mechanics for Proteins) package is designed for molecular simulation of linear peptides and proteins utilizing torsion angles as internal degrees of freedom. SMMP contains advanced algorithms for minimization and the simulation of thermodynamic distributions of the conformational energy of single protein molecules. The internal energy of a protein can be calculated exploiting different force fields. A solvation term has been added to account for the molecular solvent accessible surface via analytical computation (for energy minimization) or fast numerical approximation (in stochastic simulations).
- Frank Eisenmenger, Ulrich H. E. Hansmann, Shura Hayryan, and Chin-Kun Hu "[SMMP] A modern package for simulation of proteins", Computer Physics Communications 138 pp. 192-212 (2001)
- Frank Eisenmenger, Ulrich H.E. Hansmann, Shura Hayryan, and Chin-Kun Hu "An enhanced version of SMMP—open-source software package for simulation of proteins", Computer Physics Communications 174 pp. 422-429 (2006)
- Jan H. Meinke, Sandipan Mohanty, Frank Eisenmenger, Ulrich H.E. Hansmann "SMMP v. 3.0—Simulating proteins and protein interactions in Python and Fortran", Computer Physics Communications 178 pp. 459-470 (2008)