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Nimrod Parameter Sweep

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Jeff Tan

group difference pseudopotential (v1)

Created: 29/07/09 @ 10:45:33

Credits: Jeff Tan

License: Creative Commons Attribution-Share Alike 3.0 License

This is a Nimrod plan file for a parameter scan of a group difference pseudopotential (GDP). This is the initial step in "paremeterization of a capping atom for hybrid quantum mechanics-molecule mechanics (QM/MM) calculations." Based on paper by 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 appeare...

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