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MCCCS Towhee (SMMK Note added in proof)

 

 

Overview
    This section covers the Siepmann-Martin-Mundy-Klein (SMMK) force field for branched alkanes as it is implemented into the towhee_ff_SMMKnaip file in the ForceFields directory. All of the Towhee atom types for this force field are listed, along with a short description of their meanings. SMMKnaip uses a 'Lennard-Jones' classical_potential and the 'Lorentz-Berthelot' classical_mixrule. The SMMKnaip force field was originally used with a 14.0 Angstrom cutoff and tail corrections. The SMMKnaip forcefield is an improvement upon the SMMK Main force field whose parameters were listed in the main text of the same paper. SMMKnaip was a predecessor of the TraPPE-UA force field. Any discrepencies (especially typos) from the published force field values are the sole responsibility of Marcus G. Martin, and I welcome feedback on how this implementation compares with other programs.
References for SMMK Note added in proof
    The parameters and detailed results for the SMMK Note added in proof force field are found in the note added in proof of the following paper. The angle and torsion terms for this force field are taken from the following paper. Note that unlike the SMMK Main implementation, this forcefield uses rigid bond lengths.
SMMK Note added in proof in Towhee
    The official force field name for SMMK Note added in proof in Towhee is 'SMMKnaip'. Here I list all of the atom names for use in the towhee_input file, along with a brief description. Please note that the capitalization and spacing pattern is important and must be followed exactly as listed here.
    • 'CH3' methyl group (C plus 3 bonded H as a united-atom).
    • 'CH2' methylene group (C plus 2 bonded H as a united-atom).
    • 'CH' methine group (C plus 1 bonded H as a united-atom).
Coulombic interactions
    There are no coulombic interactions for this force field.
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Send comments to: Marcus G. Martin
Last updated: September 07, 2005