Test Molecules and 3-D Electron Orbitals


NSF – Structures of seven test molecules calculated by the “Direct Self-Consistent-Field” algorithm rewritten to run on a computer’s graphical processing unit (GPU). The numbers indicate how much faster the GPU-ran algorithm calculates the structure of molecules in comparison to a molecular design program called GAMESS running on a computer’s central processing unit. Carbon atoms are aqua, nitrogen atoms are blue, oxygen atoms are red and hydrogen atoms are white.

When designing and simulating molecules, computers can spend long periods of time–ranging from days to years–running the complex mathematical equations (or algorithms) used by scientists and engineers to develop more effective drugs, catalysts for fuel cells and other molecular-based materials and applications. The improved method for running algorithms calculated the structures of test molecules up to 650 times faster than the molecular design program called GAMESS running on a computer’s CPU.

Graphical representation of the olestra test molecule and its highest-occupied 3D electron orbital. The molecular structure was calculated by the “Direct Self-Consistent-Field” algorithm rewritten to run on a computer’s graphical processing unit. Positive and negative regions of the electron orbital are colored blue and orange, respectively. Carbon atoms are aqua, nitrogen atoms are blue, oxygen atoms are red and hydrogen atoms are white. Credit: Ivan S. Ufimtsev, Stanford University more> http://tinyurl.com/cfgbaol

Advertisements

Leave a Reply

Please log in using one of these methods to post your comment:

WordPress.com Logo

You are commenting using your WordPress.com account. Log Out / Change )

Twitter picture

You are commenting using your Twitter account. Log Out / Change )

Facebook photo

You are commenting using your Facebook account. Log Out / Change )

Google+ photo

You are commenting using your Google+ account. Log Out / Change )

Connecting to %s