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pvdf_ffbonded.itp
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pvdf_ffbonded.itp
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; Brief: Byutner-Smith (Bonded) + OPLS-AA (Nonbonded) FF parameters
; Source : Sahihi et al., J. Phys. Chem. C 2021 125 (39), 21635-21644, DOI: 10.1021/acs.jpcc.1c05894
; Author: Somajit Dey <[email protected]> https://orcid.org/0000-0002-6102-9777
; References :
; 1) For atom_type definitions see "./atomtypes.atp"
; 2) https://manual.gromacs.org/documentation/current/reference-manual/topologies/parameter-files.html#bonded-parameters
; 3) https://manual.gromacs.org/documentation/current/reference-manual/topologies/topology-file-formats.html#tab-topfile2
;
[ bondtypes ]
; i j function b_0(nm) k_b(kJ/mol/nm2)
pvdf_H pvdf_CH3 1 0.1085 274135.68
pvdf_CH3 pvdf_CF2 1 0.1534 258487.52
pvdf_CF2 pvdf_CH2 1 0.1534 258487.52
pvdf_CH2 pvdf_CF3 1 0.1534 258487.52
pvdf_CF3 pvdf_F 1 0.1357 417814.24
pvdf_H pvdf_CH2 1 0.1085 274135.68
pvdf_F pvdf_CF2 1 0.1357 417814.24
pvdf_CF3 pvdf_CH3 1 0.1534 258487.52 ; For the compound C2H3F3
[ angletypes ]
; i j k function theta_0(deg) k_theta(kJ/mol/rad2)
pvdf_H pvdf_CH3 pvdf_H 1 109.270 322.1680
pvdf_H pvdf_CH3 pvdf_CF2 1 108.450 358.9872
pvdf_H pvdf_CH3 pvdf_CF3 1 108.450 358.9872
pvdf_H pvdf_CH2 pvdf_H 1 109.270 322.1680
pvdf_H pvdf_CH2 pvdf_CF2 1 108.450 358.9872
pvdf_H pvdf_CH2 pvdf_CF3 1 108.450 358.9872
pvdf_F pvdf_CF3 pvdf_F 1 105.270 1004.1600
pvdf_F pvdf_CF3 pvdf_CH2 1 107.740 753.1200
pvdf_F pvdf_CF3 pvdf_CH3 1 107.740 753.1200
pvdf_F pvdf_CF2 pvdf_F 1 105.270 1004.1600
pvdf_F pvdf_CF2 pvdf_CH2 1 107.740 753.1200
pvdf_F pvdf_CF2 pvdf_CH3 1 107.740 753.1200
pvdf_CH3 pvdf_CF2 pvdf_CH2 1 118.240 671.9504
pvdf_CH3 pvdf_CF2 pvdf_CH3 1 118.240 671.9504
pvdf_CF3 pvdf_CH2 pvdf_CF2 1 118.240 671.9504
pvdf_CF3 pvdf_CH2 pvdf_CF3 1 118.240 671.9504 ; For the compound C3H2F6
pvdf_CH2 pvdf_CF2 pvdf_CH2 1 118.240 671.9504
pvdf_CF2 pvdf_CH2 pvdf_CF2 1 118.240 671.9504
[ dihedraltypes ]
; Function = 9 below allows multiple potential functions to be applied to a single dihedral.
; Ref : https://manual.gromacs.org/documentation/current/reference-manual/functions/bonded-interactions.html#proper-dihedrals-periodic-type
; If Byutner-Smith dihedral contained terms upto cos(5phi) only then we could have used Ryckaert-Bellemans potential as well after expressing it in terms of cos(phi)
;
; i j k l function phase(deg) k_phi(kJ/mol) multiplicity
; F-CTF-C-C (TF stands for terminal Carbon attached to Fluorine)
pvdf_F pvdf_CF3 pvdf_CH2 pvdf_CF2 9 180.00 1.48532 1
pvdf_F pvdf_CF3 pvdf_CH2 pvdf_CF2 9 180.00 1.44348 2
pvdf_F pvdf_CF3 pvdf_CH2 pvdf_CF2 9 180.00 -1.58992 3
pvdf_F pvdf_CF3 pvdf_CH2 pvdf_CF2 9 180.00 0.58576 4
pvdf_F pvdf_CF3 pvdf_CH2 pvdf_CF2 9 180.00 0.60668 5
pvdf_F pvdf_CF3 pvdf_CH2 pvdf_CF2 9 180.00 -0.10460 6
; F-CTF-C-CTF
pvdf_F pvdf_CF3 pvdf_CH2 pvdf_CF3 9 180.00 1.48532 1
pvdf_F pvdf_CF3 pvdf_CH2 pvdf_CF3 9 180.00 1.44348 2
pvdf_F pvdf_CF3 pvdf_CH2 pvdf_CF3 9 180.00 -1.58992 3
pvdf_F pvdf_CF3 pvdf_CH2 pvdf_CF3 9 180.00 0.58576 4
pvdf_F pvdf_CF3 pvdf_CH2 pvdf_CF3 9 180.00 0.60668 5
pvdf_F pvdf_CF3 pvdf_CH2 pvdf_CF3 9 180.00 -0.10460 6
; F-C-C-C
pvdf_F pvdf_CF2 pvdf_CH2 pvdf_CF2 9 180.00 1.48532 1
pvdf_F pvdf_CF2 pvdf_CH2 pvdf_CF2 9 180.00 1.44348 2
pvdf_F pvdf_CF2 pvdf_CH2 pvdf_CF2 9 180.00 -1.58992 3
pvdf_F pvdf_CF2 pvdf_CH2 pvdf_CF2 9 180.00 0.58576 4
pvdf_F pvdf_CF2 pvdf_CH2 pvdf_CF2 9 180.00 0.60668 5
pvdf_F pvdf_CF2 pvdf_CH2 pvdf_CF2 9 180.00 -0.10460 6
; F-C-C-CTF
pvdf_F pvdf_CF2 pvdf_CH2 pvdf_CF3 9 180.00 1.48532 1
pvdf_F pvdf_CF2 pvdf_CH2 pvdf_CF3 9 180.00 1.44348 2
pvdf_F pvdf_CF2 pvdf_CH2 pvdf_CF3 9 180.00 -1.58992 3
pvdf_F pvdf_CF2 pvdf_CH2 pvdf_CF3 9 180.00 0.58576 4
pvdf_F pvdf_CF2 pvdf_CH2 pvdf_CF3 9 180.00 0.60668 5
pvdf_F pvdf_CF2 pvdf_CH2 pvdf_CF3 9 180.00 -0.10460 6
; CTF-C-C-C
pvdf_CF3 pvdf_CH2 pvdf_CF2 pvdf_CH2 9 180.00 1.65268 1
pvdf_CF3 pvdf_CH2 pvdf_CF2 pvdf_CH2 9 180.00 3.01248 2
pvdf_CF3 pvdf_CH2 pvdf_CF2 pvdf_CH2 9 180.00 -1.58992 3
pvdf_CF3 pvdf_CH2 pvdf_CF2 pvdf_CH2 9 180.00 -0.85772 4
pvdf_CF3 pvdf_CH2 pvdf_CF2 pvdf_CH2 9 180.00 1.77820 5
pvdf_CF3 pvdf_CH2 pvdf_CF2 pvdf_CH2 9 180.00 -0.10460 6
; CTF-C-C-CTH (TH stands for terminal Carbon attached to Hydrogen)
pvdf_CF3 pvdf_CH2 pvdf_CF2 pvdf_CH3 9 180.00 1.65268 1
pvdf_CF3 pvdf_CH2 pvdf_CF2 pvdf_CH3 9 180.00 3.01248 2
pvdf_CF3 pvdf_CH2 pvdf_CF2 pvdf_CH3 9 180.00 -1.58992 3
pvdf_CF3 pvdf_CH2 pvdf_CF2 pvdf_CH3 9 180.00 -0.85772 4
pvdf_CF3 pvdf_CH2 pvdf_CF2 pvdf_CH3 9 180.00 1.77820 5
pvdf_CF3 pvdf_CH2 pvdf_CF2 pvdf_CH3 9 180.00 -0.10460 6
; C-C-C-C
pvdf_CF2 pvdf_CH2 pvdf_CF2 pvdf_CH2 9 180.00 1.65268 1
pvdf_CF2 pvdf_CH2 pvdf_CF2 pvdf_CH2 9 180.00 3.01248 2
pvdf_CF2 pvdf_CH2 pvdf_CF2 pvdf_CH2 9 180.00 -1.58992 3
pvdf_CF2 pvdf_CH2 pvdf_CF2 pvdf_CH2 9 180.00 -0.85772 4
pvdf_CF2 pvdf_CH2 pvdf_CF2 pvdf_CH2 9 180.00 1.77820 5
pvdf_CF2 pvdf_CH2 pvdf_CF2 pvdf_CH2 9 180.00 -0.10460 6
; C-C-C-CTH
pvdf_CF2 pvdf_CH2 pvdf_CF2 pvdf_CH3 9 180.00 1.65268 1
pvdf_CF2 pvdf_CH2 pvdf_CF2 pvdf_CH3 9 180.00 3.01248 2
pvdf_CF2 pvdf_CH2 pvdf_CF2 pvdf_CH3 9 180.00 -1.58992 3
pvdf_CF2 pvdf_CH2 pvdf_CF2 pvdf_CH3 9 180.00 -0.85772 4
pvdf_CF2 pvdf_CH2 pvdf_CF2 pvdf_CH3 9 180.00 1.77820 5
pvdf_CF2 pvdf_CH2 pvdf_CF2 pvdf_CH3 9 180.00 -0.10460 6
; Others default to 0 ; X means wildcard (See https://manual.gromacs.org/documentation/2019/reference-manual/topologies/parameter-files.html#bonded-parameters)
pvdf_H X X X 1 0.00 0.00 0