Materials Studio
by Accelrys, Inc.
"Materials Studio is a comprehensive suite of modeling and simulation solutions for studying chemicals and materials, including crystal structure and crystallization processes,
polymer properties, catalysis, and structure-activity relationships."
Materials Studio runs on Windows, but many of the internal programs run on IRIX, Linux x86, Linux IA64, and Tru64.
For a complete list of modules available on each operating system, please visit the
Materials Studio System Requirements page
If you are a researcher at Texas A&M University and are interested in obtaining access to this software, want to test a module
that we currently do not have a license for, or simply have questions about the software, please contact
Lisa M. Pérez
Running Materials Studio Version 4.1
Materials Studio 4.1 is installed on the following super computing machines: k2 and cosmos in the directory /usr/local/lms/MS/MS_4.1 and it is also installed in the /chem/MS/MS_4.1 directory
on chmsgi.chem.tamu.edu
Please contact
Lisa M. Pérez for assistance in running a specific program (CASTEP, DMOL, etc) .
Modules available for use through the LMS
| Module name |
# of licenses |
| Materials Studio Visualizer |
5 |
| CASTEP |
1 |
| COMPASS |
1 |
| Discover |
12 |
| DMol3 |
1 |
| DSOLID |
1 |
| EQUILIBRIA |
1 |
| FORCITE |
19 |
| FORCITE Plus |
18 |
| VAMP |
1 |
| VAMP Interface |
1 |
For a brief description of each of the modules listed above, please visit the
Materials Studio Homepage
Trouble-shooting:
If you receive the error: RunCASTEP.sh - command not found
Where RunCASTEP.sh could be any Materials Studio program (RunDMol3.sh, RunDiscover.sh, RunVAMP.sh, etc.)
Check to make sure that you are pointing to the correct directory to run the program (/usr/local/lms/MS/MS_4.1/CASTEP/bin/RunCASTEP.sh on k2 or cosmos
and /chem/MS/MS_4.1/CASTEP/bin/RunCASTEP.sh on any machine with the /chem directory mounted)
If your alias is correct then you should check to see if the /chem directory
has been mounted on your machine by typing
df at the prompt.
If /chem is not listed in the column under 'Mounted on', it is not mounted on your machine you will need to mount it before you can run the cerius program.
If /chem has been mounted on your machine in the past you will need to login as root and type:
/sbin/mount -h chmsgi
if this does not mount /chem (type df to determine if /chem is mounted) check to make sure that you have the following line in your /etc/fstab file:
chmsgi.chem.tamu.edu:/chem /chem nfs soft,intr,bg 0 0
If this line is in your fstab file and you still cannot mount /chem on your machine, contact your system administrator.
If you are running on a remote machine and you receive the error:
Xlib: connection to "labmol4.chem.tamu.edu:0.0" refused by server
Xlib: Client is not authorized to connect to Server
Error: Can't open display:labmol4.chem.tamu.edu:0.0
(where labmol4 will be replaced by the local machine name)
You need to make sure that you use the -X flag when you ssh to the remote machine (
ssh -X username@remote_machine_name )
If you are accessing the remote machine from a Linux box, you will probably need to use both the -X and -Y flags when you ssh to the remote machine.
