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case western reserve university

MACROMOLECULAR SCIENCE AND ENGINEERING

 
 

KENT HALE SMITH LABORATORIES

 

Computer Simulation Laboratory
director: E. Dormidontova

 

The Computer Simulation Lab is located on the third floor of the K. H. Smith Building. It is equipped with a computer cluster for molecular simulations as well as personal computers. The laboratory contains 3 comfortable working spaces (Steelcase 9000) for the students/postdocs performing computational work.

The Computer laboratory is equipped with an expandable computer cluster currently consisting of ten Dell Optiplex Pentium 4 (2 of GX260 at 2.8Gh, 4 of Dell GX270 at 3.2GHz and 4 Dell GX280 at 3.4GHz) which are connected by D-Link DGS-1016D 16-Port 10/100/1000Mbps Gigabit Ethernet Switch are operating under Linux for performing computer simulations. Four of them have Windows as a second operating system for data analysis. The laboratory has floating license licenses for Macromodel 8.5 with Minta and Maestro 6.5 from Schrödinger which are allow to reform atomistic Molecular Dynamic simulations, conformational search and free energy minimization for not so big (bio)polymer systems. The laboratory contains multiple outlets of the campus-wide high-speed fiber optics network (CWRUnet) that provides access to library catalogs, journal databases and enables connections with off-campus supercomputers (such as Ohio Supercomputer).

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