; ; Modified by Paula Milan Rodriguez ; 12/04/2019 ;====================================================================== [ 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 ; H3 1.00800 0.0 A 2.50000E-01 6.2760000E-02 ; H 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 ; OS 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 ; N3 14.00670 0.0 A 3.25000E-01 7.1128000E-01 ; N 14.00670 0.0 A 3.25000E-01 7.1128000E-01 ; P 30.97376 0.0 A 3.74000E-01 8.3680000E-01 ; CM 12.01100 0.0 A 3.55000E-01 3.1798400E-01 ; CMc 12.01100 0.0 A 3.55000E-01 3.1798400E-01 ; CMt 12.01100 0.0 A 3.55000E-01 3.1798400E-01 ; HM 1.00800 0.0 A 2.42000E-01 1.2552000E-01 ; C 12.01100 0.0 A 3.80000E-01 4.8116000E-01 ; O2 15.99940 0.0 A 2.96000E-01 8.7864000E-01 ; O 15.99940 0.0 A 2.96000E-01 8.7864000E-01 ; OH 15.99940 0.0 A 3.12000e-01 7.1128000E-01 ; HO 1.00800 0.0 A 0.00000e+00 0.0000000E+00 ; NA+ 22.98977 1.0 A 1.89744e-01 6.72427e+00 ; CL- 35.45300 -1.00 A 4.41724e-01 4.92833e-01 ; Included by PaulaMR K+ 39.09830 1.00 A 4.93463e-01 1.37235e-03; Included by PaulaMR [ 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 ; N3 CT 1 1.471E-01 3.071056E+05 ; N 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 ; N3 H3 1 1.010E-01 3.631712E+05 ; N H 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 ; CMc CL2 1 1.510E-01 2.652656E+05 ; CMc HM 1 1.080E-01 2.845120E+05 ; CMc CMc 1 1.340E-01 4.594032E+05 ; CMt CL2 1 1.510E-01 2.652656E+05 ; CMt HM 1 1.080E-01 2.845120E+05 ; CMt CMt 1 1.340E-01 4.594032E+05 ; CM CT 1 1.510E-01 2.652656E+05 ; CM CL2 1 1.510E-01 2.652656E+05 ; CM HM 1 1.080E-01 2.845120E+05 ; CM CM 1 1.340E-01 4.594032E+05 ; C O2 1 1.250E-01 5.489408E+05 ; C O 1 1.250E-01 5.489408E+05 ; C CT 1 1.522E-01 2.652656E+05 ; C CL2 1 1.522E-01 2.652656E+05 ; CT OH 1 1.410E-01 2.677760E+05 ; HO OH 1 0.945E-01 4.627504E+05 ; C N 1 1.335E-01 4.100320E+05 ; OS CMc 1 0.1370E+00 0.3765600E+06 ; Included by PMR from Artturi Koivuniemi FF [ angletypes ] CT CT CT 1 1.1270E+02 4.882728E+02 ; 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 ; N3c CT CT 1 1.1120E+02 6.694400E+02 ; N3e CT CT 1 1.1120E+02 6.694400E+02 ; N3 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 ; N3 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 ; 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 ; CL2 CL2 CMc 1 1.1110E+02 5.271840E+02 ; CL3 CL2 CMc 1 1.1110E+02 5.271840E+02 ; HLC CL2 CMc 1 1.0950E+02 2.928800E+02 ; HLC CL3 CMc 1 1.0950E+02 2.928800E+02 ; CL2 CMc CMc 1 1.2400E+02 5.857600E+02 ; CL3 CMc CMc 1 1.2400E+02 5.857600E+02 ; HM CMc CMc 1 1.2000E+02 2.928800E+02 ; CL2 CMc HM 1 1.1700E+02 2.928800E+02 ; CL2 CL2 CMt 1 1.1110E+02 5.271840E+02 ; HLC CL2 CMt 1 1.0950E+02 2.928800E+02 ; CL2 CMt CMt 1 1.2400E+02 5.857600E+02 ; HM CMt CMt 1 1.2000E+02 2.928800E+02 ; CL2 CMt HM 1 1.1700E+02 2.928800E+02 ; CL2 CL2 CM 1 1.1110E+02 5.271840E+02 ; HLC CL2 CM 1 1.0950E+02 2.928800E+02 ; CL2 CM CM 1 1.2400E+02 5.857600E+02 ; HM CM CM 1 1.2000E+02 2.928800E+02 ; CL2 CM HM 1 1.1700E+02 2.928800E+02 ; CT CM HM 1 1.1700E+02 2.928800E+02 ; CT CT CM 1 1.1110E+02 5.271840E+02 ; HC CT CM 1 1.0950E+02 2.928800E+02 ; CT CM CM 1 1.2400E+02 5.857600E+02 ; CT CM HM 1 1.1700E+02 2.928800E+02 ; CT CM CT 1 1.3000E+02 5.857600E+02 ; CM CT OH 1 1.0950E+02 4.184000E+02 ; HN3 N3e HN3 1 1.2160E+02 5.857600E+02 ; HN3 N3e CT 1 1.1840E+02 3.179840E+02 ; H3 N3 H3 1 1.2160E+02 5.857600E+02 ; H3 N3 CT 1 1.1840E+02 3.179840E+02 ; CT C O2 1 1.1700E+02 5.857600E+02 ; O2 C O2 1 1.2600E+02 6.694400E+02 ; C CT CT 1 1.1110E+02 5.271840E+02 ; C CT HC 1 1.0950E+02 2.928800E+02 ; CL2 C O 1 1.1700E+02 5.857600E+02 ; C CT N3 1 1.1010E+02 5.271840E+02 ; C CL2 HLC 1 1.0950E+02 2.928800E+02 ; C CL2 CL2 1 1.1110E+02 5.271840E+02 ; N C O 1 1.2290E+02 6.694400E+02 ; CT C N 1 1.1660E+02 5.857600E+02 ; CT CT N 1 1.0970E+02 6.694400E+02 ; CT N H 1 1.1840E+02 3.179840E+02 ; C N CT 1 1.2190E+02 4.184000E+02 ; HC CT N 1 1.0950E+02 2.928800E+02 ; CT N H 1 1.1840E+02 3.179840E+02 ; CT C O 1 1.2040E+02 6.694400E+02 ; CT CT OH 1 1.0950E+02 4.184000E+02 ; CM CT OH 1 1.0950E+02 4.184000E+02 ; C N H 1 1.1980E+02 2.928800E+02 ; HC CT OH 1 1.0950E+02 2.928800E+02 ; CT OH HO 1 1.0850E+02 4.602400E+02 ; CL2 C N 1 1.1660E+02 5.857600E+02 ; ;;;; INCLUDED BY PMR FROM Artturi Koivuniemi FF ;;;;; CL2 CM HC 1 1.1700E+02 2.928800E+02 OS CT OS 1 1.0260E+02 3.765600E+02 ;For CL CMc CL2 CMc 1 112.400 527.537 ;FOR ETHER CT OS CMc 1 0.11100E+03 0.6276000E+03 OS CMc CMc 1 0.12300E+03 0.5857600E+03 OS CMc HM 1 0.11400E+03 0.2928800E+03 ;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; [ dihedraltypes ] 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 ; 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 ; CT OSp P OSp 3 -8.06678 12.1177 6.92 -5.60552 1.0315 -6.20684 ; CT OSp P O2P 3 0.0 0.0 0.0 0.0 0.0 0.0 ; P OSp CT CT 3 -5.62590 2.08175 7.69277 0.01874 -4.16736 0.0 ; N3c CT CT OSp 3 22.054 -21.6956 -9.81734 4.40504 7.47583 -1.83112 ; N3e CT CT OSp 3 22.054 -21.6956 -9.81734 4.40504 7.47583 -1.83112 ; N3 CT CT OSp 3 22.054 -21.6956 -9.81734 4.40504 7.47583 -1.83112 ; CN3 N3c CT CT 3 3.04219 -1.35185 0.51798 -2.20832 0.0 0.0 ; CLL OSa CT CT 3 1.41427 -7.75675 1.79959 0.89693 5.00958 -1.25146 ; 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 ; OSa CLL CL2 CL2 3 5.70666 -3.13699 -4.75233 -0.52256 2.10971 0.56666 ; OLL CLL CL2 CL2 3 0.0 0.0 0.0 0.0 0.0 0.0 ; 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 ; OSp CT CT CT 3 -1.95312 5.1608 -6.56892 -4.64256 7.48961 0.72768 ; OSp CT CT OSa 3 2.79521 -2.65747 6.37944 -10.2248 3.34445 0.62514 ; OSa CT CT CT 3 -3.89873 4.47726 -3.24217 -3.29609 5.89817 0.13369 ; OSa CT CT OSa 3 1.66966 -10.5566 6.80534 -1.61 -1.91353 6.19098 ; P OSp CT HC 3 0.62760 1.88280 0.00000 -2.51040 0.00000 0.00000 ; N3c CT CT HC 3 0.80333 2.40998 0.0 -3.21331 0.0 0.0 ; N3e CT CT HC 3 0.80333 2.40998 0.0 -3.21331 0.0 0.0 ; N3 CT CT HC 3 0.80333 2.40998 0.0 -3.21331 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 ; CLL OSa CT HC 3 0.41422 1.24265 0.0 -1.65686 0.0 0.0 ; OSa CLL CL2 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 ; CLL CL2 CL2 HLC 3 -0.20920 -0.62760 0.00000 0.83680 0.00000 0.00000 ; OSp CT CT HC 3 0.97906 2.93717 0.00000 -3.91622 0.00000 0.00000 ; OSa CT CT HC 3 0.97906 2.93717 0.00000 -3.91622 0.00000 0.00000 ; CL2 CMc CMc CL2 3 44.4498 -2.39164 -81.248 8.87284 34.797 -4.50675 HM CMc CMc HM 3 58.57600 0.00000 -58.57600 -0.00000 -0.00000 0.00000 HM CMc CMc CL2 3 58.57600 0.00000 -58.57600 -0.00000 -0.00000 0.00000 CMc CMc CL2 CL2 3 -0.62177 -3.27962 -0.66624 7.55576 -2.98813 0.0 CMc CMc CL2 HLC 3 -0.77822 -2.33467 0.00000 3.11290 -0.00000 0.0 HM CMc CL2 HLC 3 0.66526 1.99577 0.00000 -2.66102 -0.00000 0.0 HM CMc CL2 CL2 3 0.0 0.0 0.0 0.0 0.0 0.0 HM CMc CL2 CL3 3 0.0 0.0 0.0 0.0 0.0 0.0 CMc CL2 CL2 CL2 3 0.0 1.01888 1.44976 -1.12002 0.425775 -1.60776 CMc CL2 CL2 HLC 3 0.76567 2.29702 0.00000 -3.06269 -0.00000 0.0 CMc CL2 CL3 HLC 3 0.76567 2.29702 0.00000 -3.06269 -0.00000 0.0 CL2 CMt CMt CL2 3 62.0618 -3.32325 -91.1613 4.97737 27.3118 0.52638 HM CMt CMt HM 3 58.57600 0.00000 -58.57600 -0.00000 -0.00000 0.00000 HM CMt CMt CL2 3 58.57600 0.00000 -58.57600 -0.00000 -0.00000 0.00000 CMt CMt CL2 CL2 3 -1.25178 -4.42861 1.98331 4.08525 -3.10185 2.63757 CMt CMt CL2 HLC 3 -0.77822 -2.33467 0.00000 3.11290 -0.00000 0.0 HM CMt CL2 HLC 3 0.66526 1.99577 0.00000 -2.66102 -0.00000 0.0 HM CMt CL2 CL2 3 0.0 0.0 0.0 0.0 0.0 0.0 HM CMt CL2 CL3 3 0.0 0.0 0.0 0.0 0.0 0.0 CMt CL2 CL2 CL2 3 0.232717 0.0 1.20933 0.661838 0.315497 -2.24674 CMt CL2 CL2 HLC 3 0.76567 2.29702 0.00000 -3.06269 -0.00000 0.0 CMt CL2 CL3 HLC 3 0.76567 2.29702 0.00000 -3.06269 -0.00000 0.0 HN3 N3e CT CT 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 HN3 N3e CT HC 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 H3 N3 CT CT 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 H3 N3 CT C 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 H3 N3 CT HC 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 CT CT C O2 3 2.28446 0.00000 -2.28446 0.00000 0.00000 0.00000 HC CT C O2 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 C CT CT OSp 3 2.87441 0.58158 2.09200 -5.54799 0.00000 0.00000 ; Modified by PaulaMR 02/04/2019 OSP: OSp C CT CT HC 3 -0.20920 -0.62760 0.00000 0.83680 0.00000 0.00000 N3 CT C O2 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 CM CM CL2 CL2 3 0.11286 -11.70528 3.14131 12.83852 -4.38741 0.0 HC CM CL2 HLC 3 0.66526 1.99577 0.00000 -2.66102 0.00000 0.00000 HM CM CL2 HLC 3 0.66526 1.99577 0.00000 -2.66102 0.00000 0.00000 CL2 CL2 CM HC 3 0.0 0.0 0.0 0.0 0.0 0.0 CL2 CL2 CM HM 3 0.0 0.0 0.0 0.0 0.0 0.0 CM CM CL2 HLC 3 0.0 0.0 0.0 0.0 0.0 0.0 CM CL2 CL2 CL2 3 3.89758 5.33479 -1.85778 -10.00972 2.63513 0.0 CM CL2 CL2 HLC 3 0.0 0.0 0.0 0.0 0.0 0.0 CT CT CM HC 3 0.0 0.0 0.0 0.0 0.0 0.0 CT CT CM HM 3 0.0 0.0 0.0 0.0 0.0 0.0 C CL2 CL2 CL2 3 -1.75600 9.16811 -3.49175 -8.81351 4.89315 0.0 C CL2 CL2 HLC 3 -0.20920 -0.62760 0.00000 0.83680 0.0 0.0 O C CL2 CL2 3 0.0 0.0 0.0 0.0 0.0 0.0 O C CL2 HLC 3 0.0 0.0 0.0 0.0 0.0 0.0 N C CL2 CL2 3 5.19369 -8.31566 -0.70605 4.18997 -0.36194 0.0 N C CL2 HLC 3 0.0 0.0 0.0 0.0 0.0 0.0 H N C CL2 3 20.50160 0.00000 -20.50160 0.0 0.0 0.0 CT N C CL2 3 30.28798 -4.81160 -25.47638 0.0 0.0 0.0 OSp CT CT N 3 26.26789 -24.51712 2.52832 -7.33800 3.05891 0.0 N CT CT CM 3 20.66969 -7.51114 -32.45826 -1.31385 20.61357 0.0 N CT CT OH 3 35.7725 -1.1762 -34.7424 -41.7719 19.6542 22.1655 H N C O 3 20.50160 0.00000 -20.50160 0.0 0.0 0.0 CT N C O 3 25.47638 0.00000 -25.47638 0.0 0.0 0.0 HC CT N H 3 0.0 0.0 0.0 0.0 0.0 0.0 CT CT N H 3 0.0 0.0 0.0 0.0 0.0 0.0 HC CM CM HC 3 58.57600 0.00000 -58.57600 0.00000 0.00000 0.00000 HM CM CM CL2 3 58.57600 0.00000 -58.57600 0.00000 0.00000 0.00000 HM CM CM CL2 3 58.57600 0.00000 -58.57600 0.00000 0.00000 0.00000 CT CM CM CL2 3 58.57600 0.00000 -58.57600 0.00000 0.00000 0.00000 CT CM CM CT 3 58.57600 0.00000 -58.57600 0.00000 0.00000 0.00000 CT CM CM HM 3 58.57600 0.00000 -58.57600 0.00000 0.00000 0.00000 HM CM CM HM 3 58.57600 0.00000 -58.57600 0.00000 0.00000 0.00000 CT CM CM HC 3 58.57600 0.00000 -58.57600 0.00000 0.00000 0.00000 HC CT OH HO 3 0.94140 2.82420 0.00000 -3.76560 0.00000 0.00000 ; CM CT OH HO 3 -0.44350 3.83255 0.72801 -4.11705 0.00000 0.00000 CT CT OH HO 3 0.41840 1.25520 0.00000 -1.67360 0.00000 0.00000 HM CM CT OH 3 0.97905 2.93716 0.00000 -3.91622 0.00000 0.00000 HM CM CT HC 3 0.66525 1.99576 0.00000 -2.66102 0.00000 0.00000 HC CT CT OH 3 0.97905 2.93716 0.00000 -3.91622 0.00000 0.00000 HC CT CT N 3 0.97069 2.91206 0.00000 -3.88275 0.00000 0.00000 CM CT CT HC 3 0.76567 2.29701 0.00000 -3.06269 0.00000 0.00000 C N CT CT 3 15.70255 31.75656 -3.66936 -43.78975 0.00000 0.00000 C N CT HC 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 CT CT CT OH 3 2.87441 0.58158 2.09200 -5.54799 0.00000 0.00000 CM CT CT CT 3 2.92880 -1.46440 0.20920 -1.67360 0.00000 0.00000 CM CM CT CT 3 0.52719 -6.39734 -1.69452 7.56467 0.00000 0.00000 CM CM CT HC 3 -0.77822 -2.33467 0.00000 3.11290 0.00000 0.00000 CM CM CT OH 3 1.04600 -1.04600 0.00000 0.00000 0.00000 0.00000 CM CT CT OH 3 2.87441 0.58158 2.09200 -5.54799 0.00000 0.00000 CT CM CT CT 3 6.32202 -2.48530 0.70710 -4.54382 0.00000 0.00000 CT CM CT HC 3 0.62760 1.88280 0.00000 -2.51040 0.00000 0.00000 ;;;;;;;;;;; INCLUDED BY PMR FROM Artturi Koivuniemi FF ;;;;;;;;;;;;;;;;;; OS CT CT N 3 26.26789 -24.51712 2.52832 -7.33800 3.05891 0.0 ; HC CT N C 3 0.0 0.0 0.0 0.0 0.0 0.0; NEW FIT ; CT CT N C 3 -6.73588 6.67303 0.24873 -2.97225 2.78636 0.0; NEW FIT ; OH CT CM HC 3 0.0 0.0 0.0 0.0 0.0 0.0 ; NEW FIT ; OH CT CM CM 3 -0.051274 -0.593855 -7.7557 -2.45177 1.09564 -2.33932 ; NEW FIT ; CT CT CM CM 3 -1.46246 -19.27471 -2.68124 23.90068 -0.48227 0.0 ; NEW FIT ; HC CM CT HC 3 0.66526 1.99577 0.00000 -2.66102 0.00000 0.00000 ; NEW FIT ; CM CM CT HC 3 0.0 0.0 0.0 0.0 0.0 0.0 ; NEW FIT ; CT CT CT CM 3 1.65726 4.10808 1.97407 -5.49437 -2.24505 0.0 ; NEW FIT ; CT CT CT OH 3 -3.24678 3.24678 0.0 0.0 0.0 0.0 ; NEW FIT ; CM CT CT HC 3 0.76567 2.29702 0.00000 -3.06269 0.00000 0.00000 ; NEW FIT ; OH CT CT HC 3 0.97906 2.93717 -0.00000 -3.91622 0.0 0.0; NEW FIT ; ;FOR CL CMc CMc CL2 CMc 3 0.11286 -11.70528 3.14131 12.83852 -4.38741 0.0 CMc CL2 CMc HM 3 -0.77822 -2.33467 0.00000 3.11290 -0.00000 0.0 OH CT CT OSp 3 9.03530 -9.0353 0.00000 0.00000 0.00000 0.00000 ; For PE N3 CT CT OSp 3 22.054 -21.6956 -9.81734 4.40504 7.47583 -1.83112 ; ; ; For ETH OSa CT CT OS 3 1.66966 -10.5566 6.80534 -1.61 -1.91353 6.19098 ; CT CT OS CMc 3 -1.44193 -3.64728 1.8192 -1.16294 -0.5193 4.98568 HC CT OS CMc 3 1.58992 4.76976 0.00000 -6.35968 0.00000 0.00000 CT OS CMc CMc 3 7.74513 -5.07733 -16.8559 10.2043 -2.51934 0.00000 CT OS CMc HM 3 1.58992 4.76976 0.00000 -6.35968 0.00000 0.00000 OS CMc CMc CL2 3 58.57600 0.00000 -58.57600 0.00000 0.00000 0.00000 OS CMc CMc HM 3 58.57600 0.00000 -58.57600 0.00000 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