| | 1 | === SMMP - Free software for protein simulations === |
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| | 4 | The SMMP (Simple Molecular Mechanics for Proteins) package is designed for molecular simulation of linear proteins using torsion angles as internal degrees of freedom. The package contains various modern Monte Carlo algorithms and energy minimization routines. The energy of the protein can be calculated by exploiting different force fields. Subroutines for approximating protein-solvent interaction by means of calculating the solvent accessible area of atomic groups are included. |
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| | 6 | The whole SMMP package is written in standard Fortran. The following restrictions apply to the current version of SMMP: |
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| | 8 | * A single amino acid residue can not be simulated with FLEX potential. |
| | 9 | * A protein may not start with a proline residue. |
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| | 11 | More information on SMMP can be found in the manual and the following publications. |
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| | 13 | * F. Eisenmenger, U.H.E. Hansmann, S. Hayryan and C.K. Hu, [SMMP] A Modern Package for Protein Simulations, Comp.Phys. Comm. 138 (2001) 192 |
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| | 15 | * F. Eisenmenger, U.H.E. Hansmann, S. Hayryan and C.K. Hu, An Enhanced Version of SMMP - Open Source Software Package for Simulation of Proteins, Comp.Phys. Comm., 174 (2006) 422. |
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| | 17 | * J. H. Meinke, S. Mohanty, F. Eisenmenger and U. H. E. Hansmann, SMMP v. 3.0 - Simulating proteins and protein interactions in Python and Fortran, Comp. Phys. Comm., 178 (2008) 459 . |
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