High Performance Software
Accelrys: MSM Mesodyn
The MS Modeling product line is a range of molecular modeling software, from builders to simulation tools for solids, interfaces, surfaces, amorphous materials. MS Modeling packages the builder and analysis tools in the client visualizer application and packages the simulation tools in the server applications.
Some of the MS Modeling computational engines have the ability to restart calculations from information saved to files.
Use of the MS MODELING suite is beyond the scope of this page. For more information on utilizing the MS MODELING suite, please refer to the MS MODELING home page or contact the Consolidated Customer Assistance Center.
To submit a batch job into PBS queues, one can use a command:
where Module-Name can be castep, charmm, discover, dmol3 and mesodyn.
If using one's own LSF scripts, to enable resource checking for MS Modeling modules, add the following LSF directive to job scripts:
#PBS -l <NAME>=<NUM>
where <NAME> is discover, ms_discover, ms_dmol3, and <NUM> is the number of processors.
For information on supported platforms, versions and licenses, please
check the AFRL DSRC Software Page: