MMFF94 force field: Difference between revisions
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Carl McBride (talk | contribs) (New page: ==References== #[http://dx.doi.org/ Journal of Computational Chemistry '''17''' pp. (1996)] category:force fields) |
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{{Stub-general}} | |||
The '''Merck molecular force field'''. | |||
==Functional form== | |||
==Parameters== | |||
==References== | ==References== | ||
#[http:// | #[http://www3.interscience.wiley.com/cgi-bin/abstract/66044/ABSTRACT Thomas A. Halgren "Merck molecular force field. I. Basis, form, scope, parameterization, and performance of MMFF94", Journal of Computational Chemistry '''17''' pp.490-519 (1996)] | ||
#[http://www3.interscience.wiley.com/cgi-bin/abstract/66046/ABSTRACT Thomas A. Halgren "Merck molecular force field. II. MMFF94 van der Waals and electrostatic parameters for intermolecular interactions", Journal of Computational Chemistry '''17''' pp. 520 - 552 (1996)] | |||
#[http://www3.interscience.wiley.com/cgi-bin/abstract/66047/ABSTRACT Thomas A. Halgren "Merck molecular force field. III. Molecular geometries and vibrational frequencies for MMFF94", Journal of Computational Chemistry '''17''' pp. 553 - 586 (1996)] | |||
#[http://www3.interscience.wiley.com/cgi-bin/abstract/66048/ABSTRACT Thomas A. Halgren, Robert B. Nachbar "Merck molecular force field. IV. conformational energies and geometries for MMFF94", Journal of Computational Chemistry '''17''' pp. 587 - 615 (1996)] | |||
#[http://www3.interscience.wiley.com/cgi-bin/abstract/66049/ABSTRACT Thomas A. Halgren "Merck molecular force field. V. Extension of MMFF94 using experimental data, additional computational data, and empirical rules", Journal of Computational Chemistry '''17''' pp. 616 - 641 (1996)] | |||
[[category:force fields]] | [[category:force fields]] | ||
Latest revision as of 13:59, 5 March 2010
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The Merck molecular force field.
Functional form[edit]
Parameters[edit]
References[edit]
- Thomas A. Halgren "Merck molecular force field. I. Basis, form, scope, parameterization, and performance of MMFF94", Journal of Computational Chemistry 17 pp.490-519 (1996)
- Thomas A. Halgren "Merck molecular force field. II. MMFF94 van der Waals and electrostatic parameters for intermolecular interactions", Journal of Computational Chemistry 17 pp. 520 - 552 (1996)
- Thomas A. Halgren "Merck molecular force field. III. Molecular geometries and vibrational frequencies for MMFF94", Journal of Computational Chemistry 17 pp. 553 - 586 (1996)
- Thomas A. Halgren, Robert B. Nachbar "Merck molecular force field. IV. conformational energies and geometries for MMFF94", Journal of Computational Chemistry 17 pp. 587 - 615 (1996)
- Thomas A. Halgren "Merck molecular force field. V. Extension of MMFF94 using experimental data, additional computational data, and empirical rules", Journal of Computational Chemistry 17 pp. 616 - 641 (1996)