SMMP: Simple Molecular Mechanics for Proteins

Principal Investigator: 

Jan H. Meinke
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Email: j.meinke@fz-juelich.de

Other application users/developers: 

SMMP is used by scientific groups all over the world. The main developers are Ulrich Hansmann at the University of Oklahoma, Shura Haryan and C.K. Hu at the Academia Sinica, Frank Eisenmenger at the Leibniz Institute for Molecular Pharmacology, and Jan Meinke and Sandipan Mohanty at the Jülich Supercomputing Centre.

Scientific area: 
Protein folding and protein aggregation
Abstract: 
SMMP provides advanced Monte Carlo algorithms and several force fields to simulate the thermodynamics of single proteins and assemblies of peptides. PySMMP, SMMP’s Python bindings, allow for rapid prototyping of new algorithms and provide a convenient way to implement complex work flows.
Scalability: 
32768 core on a BG/P. 4096 cores on JuRoPA
Versions: 
MPI
OpenMP
CUDA
OpenCL
Tested on platforms: 

SMMP has been tested on a large variety of platforms including IBM BG/Q, IBM Cell BE, Intel Xeon Phi, and x86 . It should compile and run on any platform with a Fortran 90 compiler and (optionally) MPI.

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