md2011-09-note_Part_3

md2011-09-note_Part_3 - O N C URRENT F ORCE F IELDS The...

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Unformatted text preview: O N C URRENT F ORCE F IELDS The source: [ http://cmt.dur.ac.uk/sjc/thesis_dlc/node68.html ] is from 2003 I The force fields mentioned above are of an intuitive simple form I More accurate description have been developed more recently I The new ones are fitted largely to experimental data (i.e., heats of formation and vibrational frequencies) I A complicated functional form is required for the accurate description I Methods based on the MM2 aim at making accurate prediction of molecular structures and properties I Two more recent ones are: I MM3: [J. Am. Chem. Soc. 111, 8551 (1989)], [J. Am. Chem. Soc. 111, 8566 (1989)], [J. Am. Chem. Soc. page 8576 (1989)] I MM4: [J. Comput. Chem. 14, 642 (1996)], [J. Comput. Chem. 14, 669 (1996)], [J. Comput. Chem. 14, 695 (1996)], [J. Comput. Chem. 14, 747 (1996)] I The other group of force fields aims at modelling large molecules (polymers/proteins) I Typical force fields in this category are I AMBER [J. Am. Chem. Soc. 106 (1984)], [J. Am. Chem. Soc. 117, 5179 (1995)] I CHARMm [J. Comput. Chem. 4, 1234 (1983)] I OPLS [J. Am. Chem. Soc. 118, 11225 (1996)] I These have a simpler functional form, typically only containing the terms covered during this lecture I Often they also utilize the united-atom approach I For references to more advanced methods, see the mentioned online material GROMACS I GROMACS is a GPLd MD code which is able to use various...
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This note was uploaded on 02/14/2012 for the course CSE 6590 taught by Professor Kotakoski during the Winter '12 term at York University.

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md2011-09-note_Part_3 - O N C URRENT F ORCE F IELDS The...

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