; ; "AMBER" Perfluorocarbons Force Field Topology File (Modified for "AMBER99"!) ; ; ATENCAO! VERSAO MODIFICADA PARA INTERPRETAR ATOMOS DE FLUOR COMO ATOMOS DE HIDROGENIO! ; HC PARA ALCANOS ; [ atomtypes ] ; name mass (a.m.u.) charge (e) ptype sigma (nm) epsilon (kJ/mol) ; NT 14.0070 0.000 A 0.3250 0.7113 ;amber99 CT 12.0110 0.000 A 0.3400 0.4577 ;amber original e 99 F 1.0012 0.000 A 0.2650 0.0657 ;HC!!! Du 0.0000 0.000 V 0.0000 0.0000 ;DUMMIES WHEN NECESSARY!!!! [ bondtypes ] ; i j funct b0 (nm) kb (kJ/mol.nm^2) ; NT CT 1 0.1471 307105.60 ;amber99 CT CT 1 0.1526 259408.00 ;amber original e 99 CT F 1 0.1090 284512.00 ;CT-HC!!! [ angletypes ] ; i j k funct th0 (degree) kb (kJ/mol.rad^2) ; CT NT CT 1 109.50 418.48 ;amber99 ; NT CT F 1 109.50 1046.00 ;developed here ; NT CT CT 1 111.20 669.44 ;amber99 F CT F 1 109.50 292.88 ;HC-CT-HC!!! F CT CT 1 109.50 418.40 ;HC-CT-CT!!! CT CT CT 1 109.50 334.72 ;amber original e 99 [ dihedraltypes ] ; i j k l funct c_0 c_1 c_2 c_3 c_4 c_5 ; CT CT NT CT 3 5.27184 3.76560 -4.01664 -5.02080 0.00000 0.00000 ;amber99 in RB ; X CT NT X 3 1.22520 3.76560 0.00000 -5.02080 0.00000 0.00000 ;amber99 in RB ; F CT NT CT 3 1.22520 3.76560 0.00000 -5.02080 0.00000 0.00000 ;amber99 in RB CT CT CT CT 3 3.68192 3.09616 -2.09200 -3.01248 0.00000 0.00000 ; F CT CT F 3 0.62760 1.88280 0.00000 -2.51040 0.00000 0.00000 ;HC-CT-CT-HC!!! ; X CT CT X 3 0.65084 1.95253 0.00000 -2.60338 0.00000 0.00000 ;amber99 in RB CT CT CT F 3 0.66944 2.00832 0.00000 -2.67776 0.00000 0.00000 ;CT-CT-CT-HC!!! ; NT CT CT F 3 0.65084 1.95253 0.00000 -2.60338 0.00000 0.00000 ; ; NT CT CT CT 3 0.65084 1.95253 0.00000 -2.60338 0.00000 0.00000 ;