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'''AMBER forcefield''' <ref>[http://dx.doi.org/10.1016/0010-4655(95)00041-D  David A. Pearlman, David A. Case, James W. Caldwell, Wilson S. Ross, Thomas E. Cheatham, Steve DeBolt, David Ferguson, George Seibel and Peter Kollman "AMBER, a package of computer programs for applying molecular mechanics, normal mode analysis, molecular dynamics and free energy calculations to simulate the structural and energetic properties of molecules", Computer Physics Communications  '''91''' pp. 1-41 (1995)]</ref>.
 
 
==Force field==
 
==Force field==
 
<math>E_{\rm total} = \sum_{\rm bonds} K_r (r - r_{eq})^2
 
<math>E_{\rm total} = \sum_{\rm bonds} K_r (r - r_{eq})^2
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==Parameters==
 
==Parameters==
 
====ff94====
 
====ff94====
<ref>[http://dx.doi.org/10.1021/ja00124a002 Wendy D. Cornell, Piotr Cieplak, Christopher I. Bayly, Ian R. Gould, Kenneth M. Merz, David M. Ferguson, David C. Spellmeyer, Thomas Fox, James W. Caldwell, and Peter A. Kollman "A Second Generation Force Field for the Simulation of Proteins, Nucleic Acids, and Organic Molecules", Journal of the American Chemical Society '''117''' pp 5179 - 5197 (1995)]</ref>
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*[http://dx.doi.org/10.1021/ja00124a002 Wendy D. Cornell, Piotr Cieplak, Christopher I. Bayly, Ian R. Gould, Kenneth M. Merz, David M. Ferguson, David C. Spellmeyer, Thomas Fox, James W. Caldwell, and Peter A. Kollman "A Second Generation Force Field for the Simulation of Proteins, Nucleic Acids, and Organic Molecules", Journal of the American Chemical Society '''117''' pp 5179 - 5197 (1995)]
 
====ff96====
 
====ff96====
 
====ff98====
 
====ff98====
 
====ff99====
 
====ff99====
 
Param99 was developed for organic and biological molecules using the restrained electrostatic potential  (RESP) approach to derive the partial charges:
 
Param99 was developed for organic and biological molecules using the restrained electrostatic potential  (RESP) approach to derive the partial charges:
<ref>[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)]</ref>
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*[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)]
  
 
====ff02====
 
====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.
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The  ff02 force field is a polarisable variant of ff99.
<ref>[http://dx.doi.org/10.1002/jcc.1065 Piotr Cieplak, James Caldwell and Peter Kollman "Molecular mechanical models for organic and biological systems going beyond the atom centered two body additive approximation: aqueous solution free energies of methanol and N-methyl acetamide, nucleic acid base, and amide hydrogen bonding and chloroform/water partition coefficients of the nucleic acid bases", Journal of Computational Chemistry '''22''' pp. 1048-1057 (2001)]</ref>
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The  charges  were  determined  at  the  B3LYP/cc-
 +
pVTZ//HF/6-31g*  level,  and hence are more like "gas-phase"
 +
charges.
 +
*[http://dx.doi.org/10.1002/jcc.1065 Piotr Cieplak, James Caldwell and Peter Kollman "Molecular mechanical models for organic and biological systems going beyond the atom centered two body additive approximation: aqueous solution free energies of methanol and N-methyl acetamide, nucleic acid base, and amide hydrogen bonding and chloroform/water partition coefficients of the nucleic acid bases", Journal of Computational Chemistry '''22''' pp. 1048-1057 (2001)]
 
====ff02EP====
 
====ff02EP====
 
==References==
 
==References==
<references/>
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#[http://dx.doi.org/10.1016/0010-4655(95)00041-D  David A. Pearlman, David A. Case, James W. Caldwell, Wilson S. Ross, Thomas E. Cheatham, Steve DeBolt, David Ferguson, George Seibel and Peter Kollman "AMBER, a package of computer programs for applying molecular mechanics, normal mode analysis, molecular dynamics and free energy calculations to simulate the structural and energetic properties of molecules", Computer Physics Communications  '''91''' pp. 1-41 (1995)]
 
==External links==
 
==External links==
 
*[http://ambermd.org/#ff AMBER parameters]
 
*[http://ambermd.org/#ff AMBER parameters]
  
 
[[category:Force fields]]
 
[[category:Force fields]]

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