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[ defaults ]
; nbfunc comb-rule gen-pairs fudgeLJ fudgeQQ
1 3 yes 0.5 0.5

[ atomtypes ]
; full atom descriptions are available in ffoplsaa.atp
; name bond_type mass charge ptype sigma epsilon
opls_135 CT 6 12.01100 -0.180 A 3.50000e-01 2.76144e-01 //C2 opls_135 12.01100 ; alkane CH3
opls_140 HC 1 1.00800 0.060 A 2.50000e-01 1.25520e-01 //H2 opls_140 1.00800 ; alkane H.
opls_154 OH 8 15.99940 -0.683 A 3.12000e-01 7.11280e-01 opls_154 15.99940 ; all-atom O: mono alcohols
opls_155 HO 1 1.00800 0.418 A 0.00000e+00 0.00000e+00 opls_155 1.00800 ; all-atom H(O): mono alcohols, OP(=O)2
opls_180 OS 7 15.99940 -0.400 A 2.90000e-01 5.85760e-01 opls_180 15.99940 ; O: dialkyl ether
opls_181 CT 6 12.01100 0.110 A 3.50000e-01 2.76144e-01 opls_181 12.01100 ; C(H3OR): methyl ether
opls_185 HC 1 1.00800 0.030 A 2.50000e-01 1.25520e-01 opls_185 1.00800 ; H(COR): alpha H ether
opls_267 C 6 12.01100 0.520 A 3.75000e-01 4.39320e-01 opls_267 12.01100 ; Co in CCOOH carboxylic acid
opls_268 OH 8 15.99940 -0.530 A 3.00000e-01 7.11280e-01 opls_268 15.99940 ; Oh in CCOOH R in RCOOH is
opls_269 O_3 8 15.99940 -0.440 A 2.96000e-01 8.78640e-01 opls_269 15.99940 ; Oc in CCOOH neutral; use #135-#140
opls_270 HO 1 1.00800 0.450 A 0.00000e+00 0.00000e+00 opls_270 1.00800 ; H in CCOOH
opls_282 HC 1 1.00800 0.060 A 2.42000e-01 6.27600e-02 opls_282 1.00800 ; AA H on C-alpha in ketone & aldehyde
opls_465 C_2 6 12.01100 0.510 A 3.75000e-01 4.39320e-01 c3 opls_465 12.01100 ; AA C: esters - for R on C=O, use #280-#282
opls_466 O_2 8 15.99940 -0.430 A 2.96000e-01 8.78640e-01 O2 opls_466 15.99940 ; AA =O: esters
opls_467 OS 8 15.99940 -0.330 A 3.00000e-01 7.11280e-01 O1 opls_467 15.99940 ; AA -OR: ester
opls_467a OS 8 15.99940 -0.340 A 3.15378e-01 6.36386e-01; sigma,epsilon from CHARMM
opls_468 CT 6 12.01100 0.160 A 3.50000e-01 2.76144e-01 opls_468 12.01100 ; methoxy C in esters - see also #490-#492
opls_469 HC 1 1.00800 0.030 A 2.42000e-01 6.27600e-02 H1 opls_469 1.00800 ; methoxy Hs in esters
opls_491 CT 6 12.01100 0.220 A 3.50000e-01 2.76144e-01 C1 opls_491 12.01100 ; C(HOS) i-pr ester
opls_491a CT 6 12.01100 0.220 A 4.05359e-01 8.36800e-02; sigma,epsilon from CHARMM

[ bondtypes ]
; i j func b0 kb

C_2 CT 1 0.15109 265265.6 ; PLAFF2 (Fit to DFT)

C_2 O_2 1 0.12017 476976.0 ; PLAFF2 (Fit to DFT)

OS C_2 1 0.13217 179075.2 ; PLAFF2 (Fit to DFT)

CT CT 1 0.15178 224262.4 ; PLAFF2 (Fit to DFT)

CT HC 1 0.10929 284512.0 ; PLAFF2 (Fit to DFT)

CT OS 1 0.14100 267776.0 ;

CT OH 1 0.14100 267776.0 ;
HO OH 1 0.09450 462750.4 ; SUG(OL) wlj mod 0.96-> 0.945
C OH 1 0.13640 376560.0 ; TYR
C CT 1 0.15220 265265.6 ;
C O_3 1 0.12290 476976.0 ; URAGUA,CYT,AA

[ angletypes ]
; i j k func th0 cth

CT C_2 O_2 1 128.900 669.440 ; PLAFF2 (Fit to DFT)

C_2 CT CT 1 111.100 527.184 ; AA

C_2 CT HC 1 109.500 292.880 ;

CT CT HC 1 110.700 313.800 ; CHARMM 22 parameter file

CT CT OS 1 109.500 418.400 ;

HC CT HC 1 107.800 276.144 ; CHARMM 22 parameter file

HC CT OS 1 109.500 292.880 ; SUG

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O_2 C_2 OS 1 123.400 694.544 ; J.Comp.Chem.1990,11,1181 for SKF8

CT OS C_2 1 108.839 694.544 ; PLAFF2 (Fit to DFT)

OS C_2 CT 1 113.040 677.808 ; PLAFF2 (Fit to DFT)

C_2 CT OS 1 105.583 418.400 ; PLAFF2 (Fit to DFT)

CT OS CT 1 109.500 502.080 ;

CT OH HO 1 108.500 460.240 ;
C_2 CT OH 1 109.500 418.400 ;
CT C OH 1 108.000 585.760 ; RCOOH wlj 2/15/95
O_3 C OH 1 121.000 669.440 ; RCOOH wlj 2/15/95
C OH HO 1 113.000 292.880 ; TYR(PHENOL) HARMONY MEOH
CT C O_3 1 120.400 669.440 ;
C CT CT 1 111.100 527.184 ; AA
C CT HC 1 109.500 292.880 ;
C CT OS 1 109.500 418.400 ; lac, copy from CT-CT-OS rcr HIVRT
CT CT OH 1 109.500 418.400 ;
HC CT OH 1 109.500 292.880 ;

[ dihedraltypes ]
; i j k l func coefficients
; OPLS Fourier dihedraltypes translated to Gromacs Ryckaert-Bellemans form
; according to the formula in the Gromacs manual.
C_2 CT CT HC 3 -0.15899 -0.47698 0.00000 0.63596 0.00000 0.00000 ; aldehyde & ketone
C_2 OS CT CT 3 -2.19660 5.20071 0.52719 -3.53130 0.00000 0.00000 ; esters
C_2 OS CT HC 3 0.41421 1.24265 0.00000 -1.65686 0.00000 0.00000 ; esters
CT CT OS CT 3 1.71544 2.84512 1.04600 -5.60656 0.00000 0.00000 ; ethers AA
CT CT C_2 OS 3 -1.15688 -3.47063 0.00000 4.62750 0.00000 0.00000 ; esters
CT CT C_2 O_2 3 3.10662 -3.77606 -5.13795 5.80739 0.00000 0.00000 ; aldehyde & ketone
CT C_2 OS CT 3 31.20637 -9.76754 -21.43881 0.00000 0.00000 0.00000 ; esters
HC CT CT HC 3 0.62760 1.88280 0.00000 -2.51040 0.00000 0.00000 ; hydrocarbon *new* 11/99
HC CT CT OS 3 0.97905 2.93716 0.00000 -3.91622 0.00000 0.00000 ; alcohols, ethers AA
HC CT C_2 OS 3 0.27615 0.82844 0.00000 -1.10458 0.00000 0.00000 ; esters
HC CT C_2 O_2 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; aldehyde, ketone, ester
OS CT C_2 OS 3 -1.15060 1.15060 0.00000 0.00000 0.00000 0.00000 ; polyethers, crown ethers
C_2 CT OS C_2 3 1.71544 2.84512 1.04600 -5.60656 0.00000 0.00000 ; (From wildcard) ethers AA
C_2 CT OS CT 3 1.71544 2.84512 1.04600 -5.60656 0.00000 0.00000 ; (From wildcard) ethers AA
O_2 C_2 CT OS 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; peptides
CT OS C_2 O_2 3 21.43881 0.00000 -21.43881 0.00000 0.00000 0.00000 ; esters
CT OS CT HC 3 1.58992 4.76976 0.00000 -6.35968 0.00000 0.00000 ; ethers AA

O_2 C_2 CT OH 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; peptides

OH CT C_2 OS 3 -1.15060 1.15060 0.00000 0.00000 0.00000 0.00000 ; polyethers, crown ethers
C CT OS C_2 3 1.71544 2.84512 1.04600 -5.60656 0.00000 0.00000 ; (From wildcard) ethers AA
HO OH C O_3 3 23.01200 0.00000 -23.01200 0.00000 0.00000 0.00000 ; carboxylic acid - aliphatic
CT C OH HO 3 26.15000 -3.13800 -23.01200 0.00000 0.00000 0.00000 ; carboxylic acid - aliphatic
HC CT C OH 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; RCOOH acid
OH C CT OS 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; peptides
CT CT C OH 3 5.31786 0.73220 -2.28446 -3.76560 0.00000 0.00000 ; RCOOH acid
HC CT C O_3 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; RCOOH acid
CT CT C O_3 3 2.28446 0.00000 -2.28446 0.00000 0.00000 0.00000 ; RCOOH acid
OS CT C O_3 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; peptides
C CT CT HC 3 -0.20920 -0.62760 0.00000 0.83680 0.00000 0.00000 ;
C_2 OS CT CT 3 -2.19660 5.20071 0.52719 -3.53130 0.00000 0.00000 ; esters
HC CT OH HO 3 0.94140 2.82420 0.00000 -3.76560 0.00000 0.00000 ; alcohols AA
CT CT OH HO 3 -0.44350 3.83255 0.72801 -4.11705 0.00000 0.00000 ; alcohols AA
HC CT CT OH 3 0.97905 2.93716 0.00000 -3.91622 0.00000 0.00000 ; alcohols, ethers AA
C_2 CT OH HO 3 -0.44350 3.83255 0.72801 -4.11705 0.00000 0.00000 ;