Group Difference Potential

This project investigated a new version of the pseudobond approach, called the group difference potential method. It requires determination of parameters that give the best fit for the chemical bonds. Here the method was applied to an ethane molecule using the quantum chemistry code GAMESS. Four parameters required determination. Nimrod/G was used to determine a broad picture of the parameter space. Nimrod/O was used to optimize the fit.

Results are presented here and here.

Reference

Abstract

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Journal Article
Sudholt, W., Baldridge, K., Abramson, D., Enticott, C. and Garic, S., “Application of Grid computing to parameter sweeps and optimizations in molecular modeling”, Future Generation Computer Systems, 21 (2005), 27-35. Also appeared in International Conference on Computational Sciences, ICCS04, Krakow Poland, June 6 – 9, 2004. Abstract gamess1.pdf
Sudholt, W., Baldridge, K., Abramson, D., Enticott, C. and Garic, S. “Parameter Scan of an Effective Group Difference Pseudopotential Using Grid Computing”, New Generation Computing 22 (2004) 125-135 Abstract gamess.pdf
Zhang, Y., Lee, T.-S., Yang, W., A pseudobond approach to combining quantum mechanical and molecular mechanical methods, The Journal of Chemical Physics, 110, 1999, pp 46-54. Abstract http://jcp.aip.org/

Publications: 3