Sep 01, 2010
8 MB
Linux
Source code
Shell script and fortran code to create the Amber (Sander) compatible interface to OpenMM
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Amber and OpenMM
Amber (Sander) compatible interface to OpenMM. Contains shell script, FORTRAN code and installation instructions.
Release 0.2.0
Jun 27, 2010
Works with OpenMM 2.0 and Amber 10 or Amber 11
Documentation Links
Jul 11, 2010
Installation instructions for this package. Additional README files are included in sanderOpenMM package
Jul 13, 2010
Results of speed comparisons between Amber/Cuda and OpenMM
PLEASE CITE THESE PAPERS
P. Eastman and V.S. Pande. "OpenMM: A Hardware-Independent Framework for Molecular Simulations." Computing in Science & Engineering, 12:34-39. (2010)
Please cite this website http://simtk.org/home/sander_openmm in any published work which utilizes the Amber interface for OpenMM (2010)
M. S. Friedrichs, P. Eastman, V. Vaidyanathan, M. Houston, S. LeGrand, A. L. Beberg, D. L. Ensign, C. M. Bruns, V. S. Pande. “Accelerating Molecular Dynamic Simulation on Graphics Processing Units.” J. Comp. Chem., 30(6), 864-872. (2009) View
ADDITIONAL PAPERS
P. Eastman and V.S. Pande. "Constant Constraint Matrix Approximation: A Robust, Parallelizable Constraint Method for Molecular Simulations." J. Chem. Theor. Comput. 6:434-437. (2010)
P. Eastman and V.S. Pande. "Efficient Nonbonded Interactions for Molecular Dynamics on a Graphics Processing Unit." J. Comput. Chem. 31:1268-72. (2010)