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[Licence| Download | New Version Template] adoj_v3_0.tar.gz(585 Kbytes)
Manuscript Title: SMMP v. 3.0 - Simulating proteins and protein interactions in Python and Fortran
Authors: Jan H. Meinke, Sandipan Mohanty, Frank Eisenmenger, Ulrich H.E. Hansmann
Program title: SMMP
Catalogue identifier: ADOJ_v3_0
Distribution format: tar.gz
Journal reference: Comput. Phys. Commun. 178(2008)459
Programming language: FORTRAN, Python.
Computer: Platform independent.
Operating system: OS independent.
RAM: 2 Mbytes
Keywords: Fortran package, protein simulation, Monte Carlo, minimization, conformation.
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, FLEX, and Lund potentials. Includes Monte Carlo simulation algorithms for canonical, as well as for generalized ensembles.

Reasons for new version:
API changes and increased functionality

Summary of revisions:
Added LUND potential; parameters used in subroutines are now passed as arguments; multi-molecule simulations; parallelized energy calculation for ECEPP; Python bindings

Restrictions:
The consumed CPU time increases with the size of protein molecule

Running time:
Depends on the size of the simulated molecule.