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# This file is a heavily redacted version of the "oplsaa.prm" file distributed
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# with TINKER (Downloaded April, 2014). This version only contains information
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# relevant to alkane chains. The complete version of that file works with most
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# small organic molecules and you can use that file with moltemplate too.
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# Unfortunately, I do not own or have permission to distribute that file.
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# You can download the latest complete version of that file here:
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# http://dasher.wustl.edu/tinker/distribution/params/oplsaa.prm
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# When building your own molecules, you should download this file, and delete
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# only the lines from the "atoms" section which you don't need. (But leave the
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# rest of that file alone.) Rename the resulting file "oplsaa_subset.prm"
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# Then you can create an oplsaa.lt file (which moltemplate.sh needs) this way:
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# python oplsaa_moltemplate.py oplsaa_subset.prm
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# Then copy the newly created "oplsa.lt" file to the directory where you
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# plan to run moltemplate, and run moltemplate:
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# moltemplate system.lt
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##############################
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## Force Field Definition ##
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##############################
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#############################
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## Literature References ##
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#############################
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The parameters supplied with TINKER are from "OPLS All-Atom Parameters
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for Organic Molecules, Ions, Peptides & Nucleic Acids, July 2008" as
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provided by W. L. Jorgensen, Yale University during June 2009. These
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parameters are taken from those distributed with BOSS Version 4.8.
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Note that "atom type" numbers and not "atom class" numbers are used
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to index van der Waals parameters, see the "vdwindex" keyword above
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The atom types with (UA) in the description are "united atom" values,
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ie, OPLS-UA, where any nonpolar hydrogen atoms are combined onto their
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attached atoms. All other parameters are "all-atom", OPLS-AA, including
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explicit hydrogen atoms.
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#############################
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## Atom Type Definitions ##
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#############################
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atom 80 13 CT "Alkane CH3-" 6 12.011 4
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atom 81 13 CT "Alkane -CH2-" 6 12.011 4
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atom 85 46 HC "Alkane H-C" 1 1.008 1
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################################
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## Van der Waals Parameters ##
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################################
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bond 13 13 268.00 1.5290
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bond 13 46 340.00 1.0900
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################################
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## Angle Bending Parameters ##
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################################
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angle 13 13 13 58.35 112.70
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angle 46 13 46 33.00 107.80
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angle 13 13 46 37.50 110.70
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############################
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## Torsional Parameters ##
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############################
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###################################################################
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## Alternative Torsional Parameter Values for Use with OPLS-AA ##
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## For some torsions, OPLS-AA has multiple possible parameter ##
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## values; the list below shows functional groups for which ##
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## these alternate (commented) values should be preferred; the ##
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## values are in the same order as in the full parameter list ##
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## 13 13 13 13 hydrocarbon (default) ##
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## 13 13 13 13 perfluoroalkane ##
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###################################################################
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torsion 0 13 13 13 1.711 0.0 1 -0.500 180.0 2 0.663 0.0 3
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#torsion 0 13 13 13 -1.336 0.0 1 0.000 180.0 2 0.000 0.0 3
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torsion 13 13 13 13 1.300 0.0 1 -0.050 180.0 2 0.200 0.0 3
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#torsion 13 13 13 13 6.622 0. 1 0.948 180. 2 -1.388 0. 3 -2.118 180. 4
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torsion 13 13 13 46 0.000 0.0 1 0.000 180.0 2 0.300 0.0 3
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torsion 46 13 13 46 0.000 0.0 1 0.000 180.0 2 0.300 0.0 3
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########################################
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## Atomic Partial Charge Parameters ##
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########################################