Difference between revisions of "AMBER forcefield"
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+ | Param99 was developed for organic and biological molecules using the restrained electrostatic potential (RESP) approach to derive the partial charges: | ||
*[http://www3.interscience.wiley.com/cgi-bin/abstract/72511509/ABSTRACT Junmei Wang, Piotr Cieplak, Peter A. Kollman "How well does a restrained electrostatic potential (RESP) model perform in calculating conformational energies of organic and biological molecules?", Journal of Computational Chemistry '''21''' pp. 1049-1074 (2000)] | *[http://www3.interscience.wiley.com/cgi-bin/abstract/72511509/ABSTRACT Junmei Wang, Piotr Cieplak, Peter A. Kollman "How well does a restrained electrostatic potential (RESP) model perform in calculating conformational energies of organic and biological molecules?", Journal of Computational Chemistry '''21''' pp. 1049-1074 (2000)] | ||
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====ff02==== | ====ff02==== | ||
The ff02 force field is a polarisable variant of ff99. | The ff02 force field is a polarisable variant of ff99. |
Revision as of 16:31, 12 November 2007
Contents
Force field
Parameters
ff94
ff96
ff98
ff99
Param99 was developed for organic and biological molecules using the restrained electrostatic potential (RESP) approach to derive the partial charges:
ff02
The ff02 force field is a polarisable variant of ff99. The charges were determined at the B3LYP/cc- pVTZ//HF/6-31g* level, and hence are more like "gas-phase" charges.