Quanta
by Accelrys
Quanta is a graphical molecular modelling program developed by Accelrys Inc. (formerly MSI) that has an extensive library of crystallographic software programs to streamline and accelerate
protein structure solution. The Laboratory for Molecular Simulation, in collaboration with faculty in the departments of Chemistry, Biochemistry/Biophysics, and Biology, has purchased licenses for a
number of the
modules available in quanta. If you are a researcher at Texass 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
The current release of Quanta is 2006.
To run Quanta 2006 you will need to have the /chem directory from chmsgi.chem.tamu.edu mounted on your Linux or SGI/IRIX machine and you will need to add the following line to your .tcshrc file:
alias q2006 'source /chem/quanta/quanta2006/.setquanta;/chem/quanta/quanta2006/quanta'
To start the program you will need to type q2006 at the prompt.
To run older versions of Quanta you will need to add additional aliases to your .tcshrc file:
alias qversion 'source /chem/quanta/quantaversion/.setquanta;/chem/quanta/quantaversion/quanta'
Where
version should be set to one of the older versions of quanta available: 2000 or 2005
version 2000 only runs on SGI/IRIX
version 2005 runs on Linux and SGI/IRIX
For example, to run version 2000, you would need to add the following alias to your .tcshrc file:
alias q2000 'source /chem/quanta/quanta2000/.setquanta;/chem/quanta/quanta2000/bin/quanta'
Notes for the Linux version of Quanta:
Quanta 2006 is not supported under the bash shell. If your linux account has bash as its default shell (as most linux accounts are), you must enter the t-shell by typing tcsh at the prompt
before executing q2006 command. You can also use the command chsh on most machines to change your default shell to tcsh or have your administrator change your default shell to tcsh.
Changing your shell to tcsh on a linux machine may cause problems when you try to run other programs.
For more information about Quanta and the modules listed below, please visit:
Quanta homepage or
Quanta documentation
The Quanta documentation link will ask for a username and password. Please e-mail a request for the username and password to
Lisa M. Pérez
Modules Availble for Use Through the LMS
| Module name | # of licenses |
|---|
| CHARMm | 1 |
| Homology | 2 |
| Modeler | 1 |
| Protein Health | 1 |
| Quanta Core | 2 |
Trouble shooting:
If you receive the error: q2005 - command not found
you need to check the alias in your .tcshrc file to make sure that it is properly defined.
If you receive the error: /chem/quanta/quanta2005/.setquanta not found
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 quanta program.
If /chem has been mounted on your machine in the past you will need to login as root and type the following command:
/sbin/mount -a
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:
SGI/IRIX:
chmsgi.chem.tamu.edu:/chem /chem nfs soft,intr,bg,vers=2 0 0
Linux:
chmsgi.chem.tamu.edu:/chem /chem nfs defaults 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.chem.tamu.edu will be replaced by the local machine name)
You need to use X11 forwarding to access the remote machine (ssh -X
username@
remote_machine_name or you may also need to use the -Y flag
ssh -X -Y
username@
remote_machine_name )
