161 lines
4.9 KiB
Promela
161 lines
4.9 KiB
Promela
!! DATE: 2022-07-05 UNITS: real
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##############################
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## ##
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## Force Field Definition ##
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## ##
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##############################
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forcefield AMOEBA-WATER-2003
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bond-cubic -2.55
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bond-quartic 3.793125
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angle-cubic -0.014
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angle-quartic 0.000056
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angle-pentic -0.0000007
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angle-sextic 0.000000022
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opbendtype ALLINGER
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opbend-cubic -0.014
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opbend-quartic 0.000056
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opbend-pentic -0.0000007
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opbend-sextic 0.000000022
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torsionunit 0.5
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vdwtype BUFFERED-14-7
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radiusrule CUBIC-MEAN
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radiustype R-MIN
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radiussize DIAMETER
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epsilonrule HHG
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dielectric 1.0
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polarization MUTUAL
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vdw-12-scale 0.0
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vdw-13-scale 0.0
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vdw-14-scale 1.0
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vdw-15-scale 1.0
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mpole-12-scale 0.0
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mpole-13-scale 0.0
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mpole-14-scale 0.4
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#mpole-15-scale 0.8
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polar-12-scale 0.0
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polar-13-scale 0.0
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polar-14-scale 1.0
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polar-15-scale 1.0
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polar-12-intra 0.0
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polar-13-intra 0.0
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polar-14-intra 0.5
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polar-15-intra 1.0
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direct-11-scale 0.0
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direct-12-scale 1.0
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direct-13-scale 1.0
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direct-14-scale 1.0
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mutual-11-scale 1.0
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mutual-12-scale 1.0
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mutual-13-scale 1.0
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mutual-14-scale 1.0
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#############################
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## ##
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## Literature References ##
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## ##
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#############################
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P. Ren and J. W. Ponder, "A Polarizable Atomic Multipole Water Model
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for Molecular Mechanics Simulation", J. Phys. Chem. B, 107, 5933-5947
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(2003)
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Y. Kong, "Multipole Electrostatic Methods for Protein Modeling with
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Reaction Field Treatment", Ph.D. thesis, DBBS Program in Molecular
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Biophysics, Washington University, St. Louis, August, 1997 [available
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online from http://dasher.wustl.edu/ponder/]
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alternative valence parameters to match symmetric and antisymmetric
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stretch frequencies by David Semrouni, Ecole Polytechnique, Paris
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#############################
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## ##
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## Atom Type Definitions ##
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## ##
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#############################
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atom 1 1 O "AMOEBA Water O" 8 15.995 2
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atom 2 2 H "AMOEBA Water H" 1 1.008 1
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################################
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## ##
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## Van der Waals Parameters ##
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## ##
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################################
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vdw 1 3.4050 0.1100
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vdw 2 2.6550 0.0135 0.910
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##################################
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## ##
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## Bond Stretching Parameters ##
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## ##
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##################################
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#bond 1 2 529.60 0.9572 !! original AMOEBA water
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bond 1 2 556.85 0.9572
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################################
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## ##
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## Angle Bending Parameters ##
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## ##
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################################
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#angle 2 1 2 34.05 108.50 !! original AMOEBA water
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angle 2 1 2 48.70 108.50
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###############################
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## ##
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## Urey-Bradley Parameters ##
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## ##
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###############################
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#ureybrad 2 1 2 38.25 1.5537 !! original AMOEBA water
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ureybrad 2 1 2 -7.60 1.5537
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###################################
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## ##
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## Atomic Multipole Parameters ##
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## ##
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###################################
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multipole 1 -2 -2 -0.51966
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0.00000 0.00000 0.14279
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0.37928
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0.00000 -0.41809
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0.00000 0.00000 0.03881
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multipole 2 1 2 0.25983
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-0.03859 0.00000 -0.05818
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-0.03673
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0.00000 -0.10739
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-0.00203 0.00000 0.14412
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########################################
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## ##
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## Dipole Polarizability Parameters ##
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## ##
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########################################
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polarize 1 0.837 0.390 2
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polarize 2 0.496 0.390 1
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