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Programs in Physics & Physical Chemistry



Manuscript Title: An Enhanced Version of SMMP - Open-Source Software Package for Simulation of Proteins
Authors: Frank Eisenmenger, Ulrich H.E. Hansmann, Shura Hayryan, Chin-Kun Hu
Program title: SMMP
Catalogue identifier: ADOJ_v2_0 Distribution format: tar.gz
Journal reference: Comput. Phys. Commun. 174(2006)422
Programming language: FORTRAN.
Computer: PC Pentium.
Operating system: LINUX.
Keywords: FORTRAN package, protein folding, Monte Carlo, minimization, generalized-ensemble simulations, structure prediction.
PACS: 31.15.Qg, 36.20.Ey, 87.15.Aa, 87.15.Cc, 87.15.He.
Classification: 3.
Does the new version supersede the previous version?: Yes
Nature of problem: Molecular mechanics computations and Monte Carlo simulation of proteins.
Solution method: Utilizes ECEPP2/3 and FLEX potentials. Includes Monte Carlo simulation algorithms for canonical, as well as for generalized ensembles.
Reasons for new version: Increased Functionality.
Summary of revisions: Changes in energy function and protein representation; differences in program structure and organization; new functionalities added; miscellaneous changes and additions.
Restrictions: The consumed CPU time increases with the size of protein molecule.
Running time: Depends on the size of the molecule under simulation.