Amber: Difference between revisions
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"Amber" refers to two things: a set of molecular mechanical force fields for the simulation of biomolecules (which are in the public domain, and are used in a variety of simulation programs); and a package of molecular simulation programs which includes source code and demos. | |||
Amber is compiled using Intel compilers and uses OpenMPI for the parallel binaries. | Amber is compiled using Intel compilers and uses OpenMPI for the parallel binaries. | ||
'''Project website:''' | |||
The following Modules files should be loaded for this package (the amber module will automatically load the openmpi module): | The following Modules files should be loaded for this package (the amber module will automatically load the openmpi module): | ||
Revision as of 18:09, 2 April 2012
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"Amber" refers to two things: a set of molecular mechanical force fields for the simulation of biomolecules (which are in the public domain, and are used in a variety of simulation programs); and a package of molecular simulation programs which includes source code and demos.
Amber is compiled using Intel compilers and uses OpenMPI for the parallel binaries.
Project website:
The following Modules files should be loaded for this package (the amber module will automatically load the openmpi module):
For Intel:
module load amber/amber-10-intel
Use the openmpi parallel environment in your job script (example for a 4 slot job)
#$ -pe openmpi 4