!! DATE: 2022-07-05 UNITS: real ############################## ## ## ## Force Field Definition ## ## ## ############################## forcefield HIPPO-WATER-2019 bond-cubic -2.55 bond-quartic 3.793125 angle-cubic -0.014 angle-quartic 0.000056 angle-pentic -0.0000007 angle-sextic 0.000000022 opbendtype ALLINGER opbend-cubic -0.014 opbend-quartic 0.000056 opbend-pentic -0.0000007 opbend-sextic 0.000000022 torsionunit 0.5 dielectric 1.0 polarization MUTUAL rep-12-scale 0.0 rep-13-scale 0.0 rep-14-scale 1.0 rep-15-scale 1.0 disp-12-scale 0.0 disp-13-scale 0.0 disp-14-scale 0.4 #disp-15-scale 0.8 mpole-12-scale 0.0 mpole-13-scale 0.0 mpole-14-scale 0.4 #mpole-15-scale 0.8 polar-12-scale 0.0 polar-13-scale 0.0 polar-14-scale 1.0 polar-15-scale 1.0 polar-12-intra 0.0 polar-13-intra 0.0 polar-14-intra 0.5 polar-15-intra 1.0 direct-11-scale 0.0 direct-12-scale 1.0 direct-13-scale 1.0 direct-14-scale 1.0 mutual-11-scale 1.0 mutual-12-scale 1.0 mutual-13-scale 1.0 mutual-14-scale 1.0 induce-12-scale 0.2 induce-13-scale 1.0 induce-14-scale 1.0 induce-15-scale 1.0 ############################# ## ## ## Literature References ## ## ## ############################# This is a preliminary parameter set for water based on the HIPPO (Hydrogen-like Intermolecular Polarizable Potential) force field. It uses terms describing charge penetration, damped dispersion, and anisotropic repulsion as per the papers below. The parameters are as of 13 May 2019 and are from Roseane dos Reis Silva and Josh Rackers in the Ponder lab at Washington University. These parameter values are under development and are subject to change. J. A. Rackers, Q. Wang, C. Liu, J.-P. Piquemal, P. Ren and J. W. Ponder, An Optimized Charge Penetration Model for Use with the AMOEBA Force Field, Physical Chemistry Chemical Physics, 19, 276-291 (2017) J. A. Rackers, C. Liu, P. Ren and J. W. Ponder, A Physically Grounded Damped Dispersion Model with Particle Mesh Ewald Summation, Journal of Chemical Physics, 149, 084115 (2018) J. A. Rackers and J. W. Ponder, Classical Pauli Repulsion: An Anisotropic, Atomic Multipole Model, Journal of Chemical Physics, 150, 084104 (2019) ############################# ## ## ## Atom Type Definitions ## ## ## ############################# atom 1 1 O "HIPPO Water O" 8 15.999 2 atom 2 2 H "HIPPO Water H" 1 1.008 1 ################################## ## ## ## Bond Stretching Parameters ## ## ## ################################## bond 1 2 556.85 0.9572 !! all ################################ ## ## ## Angle Bending Parameters ## ## ## ################################ #angle 2 1 2 48.70 108.50 !! orig #angle 2 1 2 48.70 107.70 !! 13 #angle 2 1 2 48.70 107.70 !! 12 #angle 2 1 2 48.70 107.70 !! 16t-i2 #angle 2 1 2 48.70 107.70 !! 16t-i6 #angle 2 1 2 48.70 107.70 !! 17t-i3 angle 2 1 2 48.70 107.70 !! 17t-i6 ################################## ## ## ## Pauli Repulsion Parameters ## ## ## ################################## #repulsion 1 2.8478 4.6069 3.3353 !! orig #repulsion 2 2.0560 4.8356 0.7423 !! orig #repulsion 1 2.7716 4.4097 3.3789 !! 13 #repulsion 2 2.0410 4.8567 0.6592 !! 13 #repulsion 1 2.7875 4.4310 3.3914 !! 12 #repulsion 2 2.0510 4.8314 0.6557 !! 12 #repulsion 1 2.8604 4.5590 3.3554 !! t16-i2 #repulsion 2 2.0508 4.8497 0.7264 !! t16-i2 #repulsion 1 2.8618 4.4770 3.3790 !! t16-i6 #repulsion 2 2.0658 4.9052 0.6831 !! t16-i6 #repulsion 1 2.8644 4.4964 3.3594 !! t17-i3 #repulsion 2 2.0605 4.8965 0.6958 !! t17-i3 repulsion 1 2.8758 4.4394 3.3883 !! t17-i6 repulsion 2 2.0610 4.9367 0.6505 !! t17-i6 ############################# ## ## ## Dispersion Parameters ## ## ## ############################# #dispersion 1 16.4682 4.4288 !! orig #dispersion 2 2.9470 4.9751 !! orig #dispersion 1 17.0790 4.3977 !! 13 #dispersion 2 4.2262 4.9255 !! 13 #dispersion 1 17.0607 4.3872 !! 12 #dispersion 2 4.2382 4.9542 !! 12 #dispersion 1 16.6803 4.4470 !! t16-i2 #dispersion 2 3.4415 4.9267 !! t16-i2 #dispersion 1 16.7807 4.4427 !! t16-i6 #dispersion 2 3.8508 4.9261 !! t16-i6 #dispersion 1 16.6579 4.2763 !! t17-i3 #dispersion 2 3.2999 4.9597 !! t17-i3 dispersion 1 16.7190 4.3418 !! t17-i6 dispersion 2 3.4239 4.9577 !! t17-i6 ################################### ## ## ## Atomic Multipole Parameters ## ## ## ################################### !! orig #multipole 1 -2 -2 -0.38280 0.00000 0.00000 0.05477 0.69866 0.00000 -0.60471 0.00000 0.00000 -0.09395 #multipole 2 1 2 0.19140 0.00000 0.00000 -0.20097 0.03881 0.00000 0.02214 0.00000 0.00000 -0.06095 !! 13 #multipole 1 -2 -2 -0.38296 0.00000 0.00000 0.05086 0.70053 0.00000 -0.61138 0.00000 0.00000 -0.08915 #multipole 2 1 2 0.19148 0.00000 0.00000 -0.20142 0.06672 0.00000 0.04168 0.01245 0.00000 -0.10840 !! 12 #multipole 1 -2 -2 -0.38468 0.00000 0.00000 0.05069 0.70076 0.00000 -0.61593 0.00000 0.00000 -0.08483 #multipole 2 1 2 0.19234 0.00000 0.00000 -0.20236 0.06136 0.00000 0.04166 0.00591 0.00000 -0.10302 !! t16-i2 #multipole 1 -2 -2 -0.38236 0.00000 0.00000 0.05488 0.69693 0.00000 -0.60514 0.00000 0.00000 -0.09179 #multipole 2 1 2 0.19118 0.00000 0.00000 -0.20081 0.04614 0.00000 0.02258 0.00000 0.00000 -0.07172 !! t16-i6 #multipole 1 -2 -2 -0.37854 0.00000 0.00000 0.05439 0.68442 0.00000 -0.61857 0.00000 0.00000 -0.06585 #multipole 2 1 2 0.18927 0.00000 0.00000 -0.19918 0.05839 0.00000 0.03699 0.00683 0.00000 -0.09538 !! t17-i3 #multipole 1 -2 -2 -0.37944 0.00000 0.00000 0.05496 0.69091 0.00000 -0.60566 0.00000 0.00000 -0.08525 #multipole 2 1 2 0.18972 0.00000 0.00000 -0.20057 0.05030 0.00000 0.03290 0.00187 0.00000 -0.08320 !! t17-i6 multipole 1 -2 -2 -0.37724 0.00000 0.00000 0.05410 0.68565 0.00000 -0.60559 0.00000 0.00000 -0.08006 multipole 2 1 2 0.18862 0.00000 0.00000 -0.19902 0.06206 0.00000 0.04341 0.00709 0.00000 -0.10547 ##################################### ## ## ## Charge Penetration Parameters ## ## ## ##################################### #chgpen 1 6.0000 4.4288 !! orig #chgpen 2 1.0000 4.9751 !! orig #chgpen 1 6.0000 4.3977 !! 13 #chgpen 2 1.0000 4.9255 !! 13 #chgpen 1 6.0000 4.3872 !! 12 #chgpen 2 1.0000 4.9542 !! 12 #chgpen 1 6.0000 4.4470 !! t16-i2 #chgpen 2 1.0000 4.9767 !! t16-i2 #chgpen 1 6.0000 4.4427 !! t16-i6 #chgpen 2 1.0000 4.9261 !! t16-i6 #chgpen 1 6.0000 4.3763 !! t17-i3 #chgpen 2 1.0000 4.9597 !! t17-i3 chgpen 1 6.0000 4.3418 !! t17-i6 chgpen 2 1.0000 4.9577 !! t17-i6 ######################################## ## ## ## Dipole Polarizability Parameters ## ## ## ######################################## #polarize 1 0.7482 2 !! orig #polarize 2 0.3703 1 !! orig #polarize 1 0.7448 2 !! 13 #polarize 2 0.3897 1 !! 13 #polarize 1 0.7442 2 !! 12 #polarize 2 0.3874 1 !! 12 #polarize 1 0.7499 2 !! t16-i2 #polarize 2 0.3706 1 !! t16-i2 #polarize 1 0.7403 2 !! t16-i6 #polarize 2 0.3774 1 !! t16-i6 #polarize 1 0.7416 2 !! t17-i3 #polarize 2 0.3670 1 !! t17-i3 polarize 1 0.7332 2 !! t17-i6 polarize 2 0.3691 1 !! t17-i6 ################################## ## ## ## Charge Transfer Parameters ## ## ## ################################## #chgtrn 1 3.5788 0.0000 !! orig #chgtrn 2 0.0000 3.3292 !1 orig #chgtrn 1 3.5856 0.0000 !! 13 #chgtrn 2 0.0000 3.3482 !! 13 #chgtrn 1 3.5867 0.0000 !! t16-i2 #chgtrn 2 0.0000 3.3105 !! t16-i2 #chgtrn 1 3.5812 0.0000 !! t16-i6 #chgtrn 2 0.0000 3.2909 !! t16-i6 #chgtrn 1 3.5762 0.0000 !! t17-i3 #chgtrn 2 0.0000 3.2881 !! t17-i3 chgtrn 1 3.5551 0.0000 !! t17-i6 chgtrn 2 0.0000 3.2812 !! t17-i6