MS Modeling is Materials Studio's modeling and simulation product suite, and is designed for structural and computational researchers in chemicals and materials R&D who need to perform expert-level modeling and simulations tasks in an easy to learn yet powerful environment. It provides flexible and validated tools for the study of materials at various length and time scales. MS Modeling is Materials Studio's modeling and simulation product suite, and is designed for structural and computational researchers in chemicals and materials R&D who need to perform expert-level modeling and simulations tasks in an easy to learn yet powerful environment. It provides flexible and validated tools for the study of materials at various length and time scales.
To use Materials Studio you must be on the Materials Studio user list. Contact MSI Help, firstname.lastname@example.org, to be added to the Materials Studio user list. We have only one Materials Studio license. We ask that all users use the calendaring program to sign up for time on Materials Studio. Please specify your name on the calendar. You can use the following link to see the Materials Studio calendar and reserve the license:
Materials Studio Calendar
Follow the instructions at https://www.msi.umn.edu/calendar/instruction.html to add a reservation to the calendar.
If you are found to be using Materials Studio during a time when you are not scheduled, your job is subject to being killed.
The following modules are available to MSI researchers:
|Package||Concurrent Users||Description (from the Accelrys, Inc. web site)|
|MS Visualizer||1||MS Visualizer - the core MS Modeling product, provides all of the tools that are required to construct graphical models of molecules, crystalline materials, and polymers. Additionally, the Visualizer lets you view and analyze these models and provides the software infrastructure and analysis tools to support the full range of Materials Studio products.|
|Amorphous Cell||1||Model construction and property prediction for amorphous materials particularly polymers.|
|CASTEP||1||Uses density functional theory to provide a good atomic-level description of all manner of materials and molecules.|
|Compass||1||A powerful molecular mechanics force field supporting simulations of solid materials.|
|Discover||1||molecular mechanics and dynamics methods for structure and property prediction.|
|Dmol||1||DMol3 - a unique density functional theory quantum mechanical code for gas phase, solvent, and solid state simulations.|
|Forcite||1||An advanced classical molecular mechanics tool, which allows fast energy calculations and reliable geometry optimization of molecules and periodic systems.|
|Polymorph Predictor||1||Polymorph Predictor - for the prediction of potential polymorphs of a given compound directly from the molecular structure.|
|Reflex||1||Reflex - powder diffraction simulation enhanced with indexing and refinement capabilities.|
|X-Cell||1||X-Cell - a novel and robust indexing program for medium- to high-quality powder diffraction data obtained from X-ray, neutron, and electron radiation sources.|
For more information, see http://accelrys.com/products/materials-studio/.
To view the available Materials Studio versions in a Linux environment run the command:
module avail materialsstudio
To view the locations of the Materials Studio programs, view the paths using the command:
module show materialsstudio
Most Materials Studio executables are launched using a Run script. For example: RunCASTEP.sh
The script syntax generally requires specifying the number of cores like:
RunCASTEP.sh -n 4 inputfile
This example would start a 4 core CASTEP calculation.
Start > All Programs > Accelrys > Materials Studio 6.1
Additionally, Materials Studio provides some informational files with names ending in .Readme located in the executable directories (eg. RunCASTEP.Readme).