;======================================================================
; OPLSaa DataBase for GROMACS-4.5.5 by A.M. 2008/2012 at UJ/TUT
; L I P I D S D A T A B A S E GPL (Glicero-Phospho-Lipids) Apr2012 mp2/6-31G** & dyf
; << Last edition DPPC parametization December 2011/Apr2012 >>
;======================================================================
; Legend
; IMP =improper dihedral
; Atom Types
; C - Sp2 carbonyl carbon like Amide
; CO - carbonly carbon like Ester
; CT - aliphatic carbon
; CA - aronatic catbon
; CM - -CT-CM=CM-CT-
; HC/HA/HM - hydrogens
; H - polar hydrogen in amide
; O - Oxygen like Amide
; OS - Alkoxyl Oxygen like Ester
; LIPIDS
; CL3 - CT in CHN3
; CL2 - CT in CH2
; HLC - HC
; CLL - sp2 in ester
; OLL - in ester
; OSa - alkoxyl ox in alphatic vicinity
; OSp - alkoxyl ox in Phosphor visinity
; O2P - oxygen attached to Phosphorus
; OSv - alcoxyl in vinyl ester
; OSe - alcoxyl in ether
; N3c - choline
; N3e - ethylammonium
; CN3 - carbon attached to N3e in PC+
; HCN - hydrogen in TMA+
; HN3 - hyfrogen in EhanolAmmonium EM+
; H3 - ammonium ions (boss h3)
[ atomtypes ]
OT3 15.9994 -0.834 A 3.15061e-01 6.36386e-01
HT3 1.0080 0.417 A 0.00000e+00 0.00000e+00
CT 12.01100 0.0 A 3.50000E-01 2.7614400E-01
HC 1.00800 0.0 A 2.50000E-01 1.2552000E-01
CL2 12.01100 0.0 A 3.37600E-01 2.7614400E-01
CL3 12.01100 0.0 A 3.37600E-01 2.7614400E-01
HLC 1.00800 0.0 A 2.46800E-01 1.2552000E-01
CN3 12.01100 0.0 A 3.50000E-01 2.7614400E-01
HCN 1.00800 0.0 A 2.50000E-01 1.2552000E-01
CLL 12.01100 0.0 A 3.75000E-01 4.3932000E-01
OLL 15.99940 0.0 A 2.96000E-01 8.7864000E-01
HN3 1.00800 0.0 A 0.00000E+00 0.0000000E+00
CTe 12.01100 0.0 A 3.50000E-01 2.7614400E-01
HCe 1.00800 0.0 A 2.50000E-01 6.2760000E-02
O2P 15.99940 0.0 A 3.15000E-01 8.3680000E-01
OSp 15.99940 0.0 A 2.90000E-01 5.8576000E-01
OSh 15.99940 0.0 A 2.90000E-01 5.8576000E-01
OSa 15.99940 0.0 A 3.00000E-01 7.1128000E-01
N3c 14.00670 0.0 A 3.25000E-01 7.1128000E-01
N3e 14.00670 0.0 A 3.25000E-01 7.1128000E-01
P 30.97376 0.0 A 3.74000E-01 8.3680000E-01
[ bondtypes ]
CT CT 1 1.529E-01 2.242624E+05
CT HC 1 1.090E-01 2.845120E+05
CL2 CL2 1 1.529E-01 2.242624E+05
CL2 HLC 1 1.090E-01 2.845120E+05
CL3 CL2 1 1.529E-01 2.242624E+05
CL3 HLC 1 1.090E-01 2.845120E+05
CTe HCe 1 1.090E-01 2.845120E+05
CN3 HCN 1 1.090E-01 2.845120E+05
CLL CT 1 1.522E-01 2.652656E+05
CLL CL2 1 1.522E-01 2.652656E+05
CLL CL3 1 1.522E-01 2.652656E+05
CLL OLL 1 1.229E-01 4.769760E+05
N3c CT 1 1.471E-01 3.071056E+05
N3e CT 1 1.471E-01 3.071056E+05
N3c CN3 1 1.471E-01 3.071056E+05
N3e HN3 1 1.010E-01 3.631712E+05
OSp P 1 1.610E-01 1.924640E+05
OSa CLL 1 1.327E-01 1.790752E+05
O2P P 1 1.480E-01 4.393200E+05
OSp CT 1 1.410E-01 2.677760E+05
OSa CT 1 1.410E-01 2.677760E+05
[ angletypes ]
; CT CT CT 1 1.1270E+02 4.882728E+02 is in opls
CT CT HC 1 1.1070E+02 3.138000E+02
HC CT HC 1 1.0780E+02 2.761440E+02
CL2 CL2 CL2 1 1.1270E+02 4.882728E+02
CL2 CL2 HLC 1 1.1070E+02 3.138000E+02
HLC CL2 HLC 1 1.0780E+02 2.761440E+02
CL3 CL2 CL2 1 1.1270E+02 4.882728E+02
CL2 CL3 HLC 1 1.1070E+02 3.138000E+02
CL3 CL2 HLC 1 1.1070E+02 3.138000E+02
CL3 CL3 HLC 1 1.1070E+02 3.138000E+02
HLC CL3 HLC 1 1.0780E+02 2.761440E+02
;PC
N3c CT CT 1 1.1120E+02 6.694400E+02
N3e CT CT 1 1.1120E+02 6.694400E+02
N3c CT HC 1 1.0950E+02 2.928800E+02
N3e CT HC 1 1.0950E+02 2.928800E+02
CN3 N3c CN3 1 1.0950E+02 2.928800E+02
CN3 N3c CT 1 1.0950E+02 2.928800E+02
N3c CN3 HCN 1 1.0950E+02 2.928800E+02
HCN CN3 HCN 1 1.0780E+02 2.761440E+02
;PE
HN3 N3e HN3 1 1.0950E+02 2.928800E+02
HN3 N3e CT 1 1.0950E+02 2.928800E+02
;OS /C
O2P P O2P 1 1.1990E+02 1.171520E+03
O2P P OSp 1 1.0823E+02 8.368000E+02
OSp P OSp 1 1.0260E+02 3.765600E+02
CT OSp P 1 1.2050E+02 8.368000E+02
CT CT OSp 1 1.0950E+02 4.184000E+02
CT CT OSa 1 1.0950E+02 4.184000E+02
OSp CT HC 1 1.0950E+02 2.928800E+02
OSa CT HC 1 1.0950E+02 2.928800E+02
CT OSa CLL 1 1.1690E+02 6.945440E+02
OSa CLL OLL 1 1.2340E+02 6.945440E+02
OSa CLL CT 1 1.1140E+02 6.778080E+02
OSa CLL CL2 1 1.1140E+02 6.778080E+02
OSa CLL CL3 1 1.1140E+02 6.778080E+02
CLL CT HC 1 1.0950E+02 2.928800E+02
CLL CL2 HLC 1 1.0950E+02 2.928800E+02
CLL CL3 HLC 1 1.0950E+02 2.928800E+02
CLL CT CT 1 1.1110E+02 5.271840E+02
CLL CL2 CL2 1 1.1110E+02 5.271840E+02
CT CLL OLL 1 1.2040E+02 6.694400E+02
CL2 CLL OLL 1 1.2040E+02 6.694400E+02
CL3 CLL OLL 1 1.2040E+02 6.694400E+02
[ dihedraltypes ]
; BOSS
CT CT CT CT 3 2.92880 -1.46440 0.20920 -1.67360 0.00000 0.00000
CT CT CT HC 3 0.62760 1.88280 0.00000 -2.51040 0.00000 0.00000
HC CT CT HC 3 0.62760 1.88280 0.00000 -2.51040 0.00000 0.00000
; LIPIDS
CL2 CL2 CL2 HLC 3 0.62760 1.88280 0.00000 -2.51040 0.00000 0.00000
HLC CL2 CL2 HLC 3 0.62760 1.88280 0.00000 -2.51040 0.00000 0.00000
CL2 CL2 CL3 HLC 3 0.62760 1.88280 0.00000 -2.51040 0.00000 0.00000
CL3 CL2 CL2 HLC 3 0.62760 1.88280 0.00000 -2.51040 0.00000 0.00000
HLC CL3 CL3 HLC 3 0.62760 1.88280 0.00000 -2.51040 0.00000 0.00000
HLC CL2 CL3 HLC 3 0.62760 1.88280 0.00000 -2.51040 0.00000 0.00000
CL3 CL2 CL2 CL2 3 1.81211 -0.948788 -3.15209 1.32173 4.32914 -3.39430
CL2 CL2 CL2 CL2 3 1.81211 -0.948788 -3.15209 1.32173 4.32914 -3.39430
;==========================================================================================================================================
;============================= S T A R T G L Y C E R O L P H O S P H O L I P I D S ================================
;======================================================= Alpha-1/4 ========================================================================
P OSp CT CT 3 -6.21669 5.19537 3.45245 -12.4236 0.0602867 9.65059
P OSp CT HC 3 0.62760 1.88280 0.00000 -2.51040 0.00000 0.00000
;===================================================== Alpha-2/3 2012 ====================================================================
CT OSp P OSp 3 -8.13010 14.35556 7.64025 -13.97146 0.10575 0.0
CT OSp P O2P 3 0.0 0.0 0.0 0.0 0.0 0.0
;===================================================== Alpha-5 ======================================================================
N3c CT CT OSp 3 23.0868 -16.1765 -9.48642 -3.5978 7.4117 -0.89060
N3c CT CT HC 3 0.80333 2.40998 0.0 -3.21331 0.0 0.0
;====================================================== Alpha-6 ======================================================================
CN3 N3c CT CT 3 3.04219 -1.35185 0.51798 -2.20832 0.0 0.0
CN3 N3c CT HC 3 0.63116 1.89347 0.00000 -2.52463 0.00000 0.00000
CT N3c CN3 HCN 3 0.63116 1.89347 0.00000 -2.52463 0.00000 0.00000
CN3 N3c CN3 HCN 3 0.63116 1.89347 0.00000 -2.52463 0.00000 0.00000
; ==================================================== Beta1/Gamma1 ===================================================================
CLL OSa CT CT 3 1.41427 -7.75675 1.79959 0.89693 5.00958 -1.25146
CLL OSa CT HC 3 0.41422 1.24265 0.0 -1.65686 0.0 0.0
; ==================================================== Beta2/Gamma2 ==================================================================
CT OSa CLL CL2 3 23.1889 8.13575 -24.1501 -6.28324 -1.31325 -0.07120
CT OSa CLL OLL 3 21.43882 0.0 -21.43882 0.0 0.0 0.0
; ==================================================== Beta3/Gamma3 =====================================================================
OSa CLL CL2 CL2 3 5.70666 -3.13699 -4.75233 -0.52256 2.10971 0.56666
OSa CLL CL2 HLC 3 0.27614 0.82843 0.0 -1.10458 0.0 0.0
OSa CLL CL3 HLC 3 0.27614 0.82843 0.0 -1.10458 0.0 0.0
OLL CLL CL2 HLC 3 0.0 0.0 0.0 0.0 0.0 0.0
OLL CLL CL3 HLC 3 0.0 0.0 0.0 0.0 0.0 0.0
OLL CLL CL2 CL2 3 0.0 0.0 0.0 0.0 0.0 0.0
; ==================================================== Beta4/Gamma4 =====================================================================
CLL CL2 CL2 CL2 3 -6.56195 9.44961 -4.85931 -8.09471 6.90301 3.02207
CLL CL2 CL2 CL3 3 -6.56195 9.44961 -4.85931 -8.09471 6.90301 3.02207
CLL CL2 CL2 HLC 3 -0.20920 -0.62760 0.00000 0.83680 0.00000 0.00000
; ==================================================== Theta-12 ========================================================================
OSp CT CT CT 3 -0.20550 10.98662 -6.17897 -11.40918 6.80703 0.0
OSp CT CT OSa 3 4.57829 3.08432 5.79328 -16.9894 4.06276 -0.36848
OSp CT CT HC 3 0.0 0.0 0.00000 0.0 0.00000 0.00000
;====================================================== Theta-34 2010 ==================================================================
OSa CT CT CT 3 -4.17058 4.47610 -3.51041 -3.23726 6.44215 0.0
OSa CT CT OSa 3 1.66966 -10.5566 6.80534 -1.61 -1.91353 6.19098
OSa CT CT HC 3 0.97906 2.93717 0.00000 -3.91622 0.00000 0.00000
; from GMX-4.5.4
; Improper OPLS dihedrals to keep groups planar.
; (OPLS doesnt use impropers for chiral atoms).
; Since these functions are periodic of the form 1-cos(2*x), they are actually
; implemented as proper dihedrals [1+cos(2*x+180)] for the moment,
; to keep things compatible.
; The defines are used in ffoplsaa.rtp or directly in your .top file.
; CARBONYL O?-C -X -Y improper torsion. C can be C_2 or C_3 too.
#define improper_O_C_X_Y 180.0 43.93200 2
; X-NO-ON-NO improper torsion.
#define improper_X_NO_ON_NO 180.0 43.93200 2
; N2-X-N2-N2 improper torsion.
#define improper_N2_X_N2_N2 180.0 43.93200 2
; AMIDE H-N Z -N?-X -Y improper torsion
#define improper_Z_N_X_Y 180.0 4.18400 2
; Double Z -CM-X -Y improper torsion. CM can be C= too.
#define improper_Z_CM_X_Y 180.0 62.76000 2
; Aromatic Z -CA-X -Y improper torsion. CA is any ring carbon (CA,CB,CN,CV,CW,CR,CK,CQ,CS,C*)
#define improper_Z_CA_X_Y 180.0 4.60240 2