Namespaces

Variants
Actions
Personal tools

Amber

From UABgrid Documentation

Revision as of 09:52, 15 March 2012 by Tanthony@uab.edu (Talk | contribs)

Jump to: navigation, search

This page is a Generic stub.

You can help by expanding this page..


/opt/uabeng/amber10/intel |"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.

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