321 lines
13 KiB
Promela
321 lines
13 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 HIPPO-WATER-2019
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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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dielectric 1.0
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polarization MUTUAL
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rep-12-scale 0.0
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rep-13-scale 0.0
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rep-14-scale 1.0
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rep-15-scale 1.0
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disp-12-scale 0.0
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disp-13-scale 0.0
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disp-14-scale 0.4
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#disp-15-scale 0.8
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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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induce-12-scale 0.2
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induce-13-scale 1.0
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induce-14-scale 1.0
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induce-15-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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This is a preliminary parameter set for water based on the HIPPO
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(Hydrogen-like Intermolecular Polarizable Potential) force field.
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It uses terms describing charge penetration, damped dispersion, and
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anisotropic repulsion as per the papers below. The parameters are as
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of 13 May 2019 and are from Roseane dos Reis Silva and Josh Rackers
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in the Ponder lab at Washington University. These parameter values
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are under development and are subject to change.
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J. A. Rackers, Q. Wang, C. Liu, J.-P. Piquemal, P. Ren and J. W. Ponder,
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An Optimized Charge Penetration Model for Use with the AMOEBA Force Field,
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Physical Chemistry Chemical Physics, 19, 276-291 (2017)
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J. A. Rackers, C. Liu, P. Ren and J. W. Ponder, A Physically Grounded
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Damped Dispersion Model with Particle Mesh Ewald Summation, Journal
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of Chemical Physics, 149, 084115 (2018)
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J. A. Rackers and J. W. Ponder, Classical Pauli Repulsion: An Anisotropic,
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Atomic Multipole Model, Journal of Chemical Physics, 150, 084104 (2019)
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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 "HIPPO Water O" 8 15.999 2
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atom 2 2 H "HIPPO Water H" 1 1.008 1
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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 2 556.85 0.9572 !! all
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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 48.70 108.50 !! orig
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#angle 2 1 2 48.70 107.70 !! 13
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#angle 2 1 2 48.70 107.70 !! 12
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#angle 2 1 2 48.70 107.70 !! 16t-i2
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#angle 2 1 2 48.70 107.70 !! 16t-i6
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#angle 2 1 2 48.70 107.70 !! 17t-i3
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angle 2 1 2 48.70 107.70 !! 17t-i6
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##################################
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## ##
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## Pauli Repulsion Parameters ##
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## ##
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##################################
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#repulsion 1 2.8478 4.6069 3.3353 !! orig
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#repulsion 2 2.0560 4.8356 0.7423 !! orig
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#repulsion 1 2.7716 4.4097 3.3789 !! 13
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#repulsion 2 2.0410 4.8567 0.6592 !! 13
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#repulsion 1 2.7875 4.4310 3.3914 !! 12
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#repulsion 2 2.0510 4.8314 0.6557 !! 12
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#repulsion 1 2.8604 4.5590 3.3554 !! t16-i2
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#repulsion 2 2.0508 4.8497 0.7264 !! t16-i2
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#repulsion 1 2.8618 4.4770 3.3790 !! t16-i6
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#repulsion 2 2.0658 4.9052 0.6831 !! t16-i6
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#repulsion 1 2.8644 4.4964 3.3594 !! t17-i3
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#repulsion 2 2.0605 4.8965 0.6958 !! t17-i3
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repulsion 1 2.8758 4.4394 3.3883 !! t17-i6
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repulsion 2 2.0610 4.9367 0.6505 !! t17-i6
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#############################
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## ##
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## Dispersion Parameters ##
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## ##
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#############################
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#dispersion 1 16.4682 4.4288 !! orig
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#dispersion 2 2.9470 4.9751 !! orig
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#dispersion 1 17.0790 4.3977 !! 13
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#dispersion 2 4.2262 4.9255 !! 13
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#dispersion 1 17.0607 4.3872 !! 12
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#dispersion 2 4.2382 4.9542 !! 12
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#dispersion 1 16.6803 4.4470 !! t16-i2
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#dispersion 2 3.4415 4.9267 !! t16-i2
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#dispersion 1 16.7807 4.4427 !! t16-i6
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#dispersion 2 3.8508 4.9261 !! t16-i6
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#dispersion 1 16.6579 4.2763 !! t17-i3
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#dispersion 2 3.2999 4.9597 !! t17-i3
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dispersion 1 16.7190 4.3418 !! t17-i6
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dispersion 2 3.4239 4.9577 !! t17-i6
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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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!! orig
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#multipole 1 -2 -2 -0.38280
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0.00000 0.00000 0.05477
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0.69866
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0.00000 -0.60471
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0.00000 0.00000 -0.09395
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#multipole 2 1 2 0.19140
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0.00000 0.00000 -0.20097
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0.03881
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0.00000 0.02214
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0.00000 0.00000 -0.06095
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!! 13
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#multipole 1 -2 -2 -0.38296
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0.00000 0.00000 0.05086
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0.70053
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0.00000 -0.61138
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0.00000 0.00000 -0.08915
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#multipole 2 1 2 0.19148
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0.00000 0.00000 -0.20142
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0.06672
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0.00000 0.04168
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0.01245 0.00000 -0.10840
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!! 12
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#multipole 1 -2 -2 -0.38468
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0.00000 0.00000 0.05069
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0.70076
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0.00000 -0.61593
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0.00000 0.00000 -0.08483
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#multipole 2 1 2 0.19234
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0.00000 0.00000 -0.20236
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0.06136
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0.00000 0.04166
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0.00591 0.00000 -0.10302
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!! t16-i2
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#multipole 1 -2 -2 -0.38236
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0.00000 0.00000 0.05488
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0.69693
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0.00000 -0.60514
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0.00000 0.00000 -0.09179
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#multipole 2 1 2 0.19118
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0.00000 0.00000 -0.20081
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0.04614
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0.00000 0.02258
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0.00000 0.00000 -0.07172
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!! t16-i6
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#multipole 1 -2 -2 -0.37854
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0.00000 0.00000 0.05439
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0.68442
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0.00000 -0.61857
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0.00000 0.00000 -0.06585
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#multipole 2 1 2 0.18927
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0.00000 0.00000 -0.19918
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0.05839
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0.00000 0.03699
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0.00683 0.00000 -0.09538
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!! t17-i3
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#multipole 1 -2 -2 -0.37944
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0.00000 0.00000 0.05496
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0.69091
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0.00000 -0.60566
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0.00000 0.00000 -0.08525
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#multipole 2 1 2 0.18972
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0.00000 0.00000 -0.20057
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0.05030
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0.00000 0.03290
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0.00187 0.00000 -0.08320
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!! t17-i6
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multipole 1 -2 -2 -0.37724
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0.00000 0.00000 0.05410
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0.68565
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0.00000 -0.60559
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0.00000 0.00000 -0.08006
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multipole 2 1 2 0.18862
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0.00000 0.00000 -0.19902
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0.06206
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0.00000 0.04341
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0.00709 0.00000 -0.10547
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#####################################
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## ##
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## Charge Penetration Parameters ##
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## ##
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#####################################
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#chgpen 1 6.0000 4.4288 !! orig
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#chgpen 2 1.0000 4.9751 !! orig
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#chgpen 1 6.0000 4.3977 !! 13
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#chgpen 2 1.0000 4.9255 !! 13
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#chgpen 1 6.0000 4.3872 !! 12
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#chgpen 2 1.0000 4.9542 !! 12
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#chgpen 1 6.0000 4.4470 !! t16-i2
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#chgpen 2 1.0000 4.9767 !! t16-i2
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#chgpen 1 6.0000 4.4427 !! t16-i6
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#chgpen 2 1.0000 4.9261 !! t16-i6
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#chgpen 1 6.0000 4.3763 !! t17-i3
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#chgpen 2 1.0000 4.9597 !! t17-i3
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chgpen 1 6.0000 4.3418 !! t17-i6
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chgpen 2 1.0000 4.9577 !! t17-i6
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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 0.7482 2 !! orig
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#polarize 2 0.3703 1 !! orig
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#polarize 1 0.7448 2 !! 13
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#polarize 2 0.3897 1 !! 13
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#polarize 1 0.7442 2 !! 12
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#polarize 2 0.3874 1 !! 12
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#polarize 1 0.7499 2 !! t16-i2
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#polarize 2 0.3706 1 !! t16-i2
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#polarize 1 0.7403 2 !! t16-i6
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#polarize 2 0.3774 1 !! t16-i6
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#polarize 1 0.7416 2 !! t17-i3
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#polarize 2 0.3670 1 !! t17-i3
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polarize 1 0.7332 2 !! t17-i6
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polarize 2 0.3691 1 !! t17-i6
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##################################
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## ##
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## Charge Transfer Parameters ##
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## ##
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##################################
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#chgtrn 1 3.5788 0.0000 !! orig
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#chgtrn 2 0.0000 3.3292 !1 orig
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#chgtrn 1 3.5856 0.0000 !! 13
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#chgtrn 2 0.0000 3.3482 !! 13
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#chgtrn 1 3.5867 0.0000 !! t16-i2
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#chgtrn 2 0.0000 3.3105 !! t16-i2
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#chgtrn 1 3.5812 0.0000 !! t16-i6
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#chgtrn 2 0.0000 3.2909 !! t16-i6
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#chgtrn 1 3.5762 0.0000 !! t17-i3
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#chgtrn 2 0.0000 3.2881 !! t17-i3
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chgtrn 1 3.5551 0.0000 !! t17-i6
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chgtrn 2 0.0000 3.2812 !! t17-i6
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