This site reviews the meetings of an informal Accelrys software users' group in the BNL physics and materials science departments. The software -- Materials Studio and Cerius2 -- provides a range of functions for molecular modeling and simulation of materials. The license is held by the x-ray scattering, neutron scattering, powder diffraction, and transmission electron microscopy groups. We welcome members of these and other groups to try the software: more users will bring more expertise to the site. Learn more about the software from www.accelrys.com.
Materials Studio runs from a windows client, the Materials Visualizer, which can be installed on any windows computer within the BNL firewall. The client program includes the structure building functions and project setup. Server components of Materials Studio (running on the SGI server bragg.phy.bnl.gov) include the simulation engine; powder diffraction and Rietveld refinement; amorphous cell building. The server components may also be installed on additional machines, basically any platform including the windows computer used as the client.
Cerius2 runs on SGI hardware only (bragg.phy.bnl.gov). This can be accessed by any X client, contact Elaine DiMasi (phone -2211, dimasi@bnl.gov) for an account or for the password to the guest user account. Cerius2 can also be used at the console, located in Bldg. 510B, Room 1-22. Functions in Cerius2 which are not available in Materials Studio are: single crystal diffraction simulation and faulted diffraction modeling. Future upgrades of the software will migrate these functions to Materials Studio.
Access to both programs is managed by a license server on bragg. Our license permits simultaneous usage of five copies of the Materials Visualizer clinet, and one copy each of the Materials Studio modules. Therefore, users must please log out when not working! If additional BNL groups (other than the ones that paid for the license) would like to formally join the license, we envision they could do so by buying additional licenses and/or paying for upcoming maintenance contracts. Til then you're our guests!
Materials Studio is a powerful software suite which is best regarded as a fancy piece of lab equipment: it's not too hard to figure out how to do simple things, but the complicated things are easier to learn from people than from guesswork. So, we hope to have meetings every week or two where someone can show the group how a particular task was accomplished. That said, this site is not meant to substitute for Materials Studio's online documentation and tutorials. The tutorials are excellent. Every user should work through the Quickstart tutorial and probably also the Materials Visualizer tutorial. "Work through" the tutorial means start the program, go to the Help menu, select "tutorials", choose an appropriate tutorial, and then actually follow the instructions given in the entire tutorial. Please trust my experience that this is the most effective way to learn the basics!
I repeat. "Work through" the tutorial means start the program, go to the Help menu, select "tutorials", choose an appropriate tutorial, and then actually follow the instructions given in the entire tutorial. Please trust my experience that this is the most effective way to learn the basics!
This site is organized chronologically. Links below list the date and some summary of topic discussed. Any input is welcome at the meetings and after the fact. For example, we can add comments to each page if someone comes up with additional useful information on the topic.
New demo license! ! ! Two-month access to ALL modules (July-Sept 2003).
| 10 may 2002 | The basics: intro to the software, model building, basic questions |
| 17 may 2002 | Powder diffraction package, input/output of models and files |
| 31 may 2002 | Notes about charges and bonds; tables of bond lengths and angles |
| 28 march 2003 | Diffraction from interfaces; Cerius2 faulted and single crystals and diffraction |
BNL | Physics Dept. | X-ray Scattering Group | Materials Studio User Group Homepage
updated by E. DiMasi 15 July 2003 (dimasi@bnl.gov)