📄 char27_lipid.ff
字号:
OHL CTL3 HAL3 108.890 192.183 ! glyceroO2L SL O2L 109.47 544.31 2.4500 146.54 ! methylsulfatO2L SL OSL 98.000 355.895 ! methylsulfatCTL2 OSL SL 109.00 62.80 1.9000 113.05 ! methylsulfatCTL3 OSL SL 109.00 62.80 1.9000 113.05 ! methylsulfatHT OT HT 104.520 230.285 ! FROM TIPS3P GEOMETRCEL1 CEL1 CTL2 123.500 200.976 ! from 2-butene, yin,adm jr., 12/9CEL1 CEL1 CTL3 123.500 200.976 ! 2-butene, yin,adm jr., 12/9CEL2 CEL1 CTL2 126.000 200.976 ! 1-butene; from propene, yin,adm jr., 12/9CEL2 CEL1 CTL3 125.200 196.789 ! propene, yin,adm jr., 12/9HEL1 CEL1 CEL1 119.500 217.724 ! 2-butene, yin,adm jr., 12/9HEL1 CEL1 CEL2 118.000 175.854 ! propene, yin,adm jr., 12/9HEL1 CEL1 CTL2 116.000 167.480 ! 1-butene; from propene, yin,adm jr., 12/9HEL1 CEL1 CTL3 117.000 92.114 ! propene, yin,adm jr., 12/9HEL2 CEL2 CEL1 120.500 188.415 ! propene, yin,adm jr., 12/9HEL2 CEL2 CEL2 120.500 232.378 ! ethene, yin,adm jr., 12/9HEL2 CEL2 HEL2 119.000 79.553 ! propene, yin,adm jr., 12/9CEL1 CTL2 CTL2 112.200 133.984 ! 1-butene; from propene, yin,adm jr., 12/9CEL1 CTL2 CTL3 112.200 133.984 ! 1-butene; from propene, yin,adm jr., 12/9HAL2 CTL2 CEL1 111.500 188.415 ! 1-butene; from propene, yin,adm jr., 12/9HAL3 CTL3 CEL1 111.500 175.854 ! 2-butene, yin,adm jr., 12/9#TORSIONS##V(dihedral) = Kchi(1 + cos(n(chi) - delta))##Kchi: kcal/mole#n: multiplicity#delta: degrees##atom types Kchi n delta#X CTL1 OHL X 0. 0.586 3 ! glyceroX CTL2 OHL X 0. 0.586 3 ! glyceroX CTL3 OHL X 0. 0.586 3 ! glyceroOBL CL CTL2 HAL2 180. 0.000 6 ! acetic aciOBL CL CTL3 HAL3 180. 0.000 6 ! acetic aciOSL CL CTL2 HAL2 180. 0.000 6 ! acetic aciOSL CL CTL3 HAL3 180. 0.000 6 ! acetic aciOBL CL OSL CTL1 180. 4.040 1 ! methyl acetatOBL CL OSL CTL1 180. 16.120 2 ! methyl acetatOBL CL OSL CTL2 180. 4.040 1 ! methyl acetatOBL CL OSL CTL2 180. 16.120 2 ! methyl acetatOBL CL OSL CTL3 180. 4.040 1 ! methyl acetatOBL CL OSL CTL3 180. 16.120 2 ! methyl acetatX CL OSL X 180. 8.583 2 ! methyl acetatX CTL2 CL X 180. 0.209 6 ! methyl acetatX CTL3 CL X 180. 0.209 6 ! methyl acetatX CL OHL X 180. 8.583 2 ! acetic aciHAL2 CTL2 CL OHL 180. 0.000 6 HAL3 CTL3 CL OHL 180. 0.000 6 OSL PL OSL CTL2 180. 5.024 1 ! phosphate, new NA, 4/98, adm jrOSL PL OSL CTL2 180. 0.419 2 ! phosphate, new NA, 4/98, adm jrOSL PL OSL CTL2 180. 0.419 3 ! phosphate, new NA, 4/98, adm jrO2L PL OSL CTL2 0. 0.419 3 ! phosphate, new NA, 4/98, adm jrOSL PL OSL CTL3 180. 5.024 1 ! phosphate, new NA, 4/98, adm jrOSL PL OSL CTL3 180. 0.419 2 ! phosphate, new NA, 4/98, adm jrOSL PL OSL CTL3 180. 0.419 3 ! phosphate, new NA, 4/98, adm jrO2L PL OSL CTL3 0. 0.419 3 ! phosphate, new NA, 4/98, adm jrOHL PL OSL CTL2 0. 3.978 2 ! terminal phosphatOHL PL OSL CTL2 0. 2.093 3 ! terminal phosphatOHL PL OSL CTL3 0. 3.978 2 ! terminal phosphatOHL PL OSL CTL3 0. 2.093 3 ! terminal phosphatX OHL PL X 0. 1.256 3 ! terminal phosphatX CTL1 OSL X 0. 0.000 3 ! phosphate, new NA, 4/98, adm jrX CTL2 OSL X 0. 0.000 3 ! phosphate, new NA, 4/98, adm jrX CTL3 OSL X 0. 0.000 3 ! phosphate, new NA, 4/98, adm jrCTL3 CTL2 OSL CL 180. 2.931 1 ! ethyl acetate, 12/9CTL2 CTL2 OSL CL 180. 2.931 1 ! ethyl acetate, 12/9CTL3 CTL1 OSL CL 180. 2.931 1 ! ethyl acetate, 12/9CTL2 CTL1 OSL CL 180. 2.931 1 ! ethyl acetate, 12/9CTL1 CTL2 CL OSL 180. -0.628 1 ! methyl propionate, 12/9CTL1 CTL2 CL OSL 180. 2.219 2 ! methyl propionate, 12/9CTL2 CTL2 CL OSL 180. -0.628 1 ! methyl propionate, 12/9CTL2 CTL2 CL OSL 180. 2.219 2 ! methyl propionate, 12/9CTL3 CTL2 CL OSL 180. -0.628 1 ! methyl propionate, 12/9CTL3 CTL2 CL OSL 180. 2.219 2 ! methyl propionate, 12/9X CTL2 NTL X 0. 1.089 3 ! tetramethylammoniuX CTL5 NTL X 0. 0.963 3 ! tetramethylammoniuX CTL2 NH3L X 0. 0.419 3 ! ethanolaminNH3L CTL2 CTL2 OHL 180. 2.931 1 ! ethanolaminNH3L CTL2 CTL2 OSL 180. 2.931 1 ! ethanolaminNTL CTL2 CTL2 OHL 180. 18.004 1 ! choline, 12/9NTL CTL2 CTL2 OHL 180. -1.675 3 ! choline, 12/9NTL CTL2 CTL2 OSL 180. 13.817 1 ! choline, 12/9NTL CTL2 CTL2 OSL 180. -1.675 3 ! choline, 12/9X CTL1 CTL1 X 0. 0.837 3 ! alkane, 3/9X CTL1 CTL2 X 0. 0.837 3 ! alkane, 3/9X CTL1 CTL3 X 0. 0.837 3 ! alkane, 3/9X CTL2 CTL2 X 0. 0.796 3 ! alkane, 4/98, yin and mackerelX CTL2 CTL3 X 0. 0.670 3 ! alkane, 4/98, yin and mackerelX CTL3 CTL3 X 0. 0.639 3 ! alkane, 4/98, yin and mackerelCTL3 CTL2 CTL2 CTL3 180. 0.419 2 ! alkane, 4/98, adm jr., lower butanCTL3 CTL2 CTL2 CTL3 0. 0.628 4 ! alkane, 4/98, adm jrCTL3 CTL2 CTL2 CTL3 180. 0.419 6 ! alkane, 4/98, adm jrCTL2 CTL2 CTL2 CTL3 180. 0.419 2 ! alkane, 4/98, adm jrCTL2 CTL2 CTL2 CTL3 0. 0.628 4 ! alkane, 4/98, adm jrCTL2 CTL2 CTL2 CTL3 180. 0.419 6 ! alkane, 4/98, adm jrCTL2 CTL2 CTL2 CTL2 180. 0.419 2 ! alkane, 4/98, adm jrCTL2 CTL2 CTL2 CTL2 0. 0.628 4 ! alkane, 4/98, adm jrCTL2 CTL2 CTL2 CTL2 180. 0.419 6 ! alkane, 4/98, adm jrHAL3 CTL3 OSL SL 0. 0.000 3 ! methylsulfatCTL2 OSL SL O2L 0. 0.000 3 ! methylsulfatCTL3 OSL SL O2L 0. 0.000 3 ! methylsulfatHEL1 CEL1 CEL1 HEL1 180. 4.187 2 ! 2-butene, adm jr., 8/98 updatCTL3 CEL1 CEL1 HEL1 180. 4.187 2 ! 2-butene, adm jr., 8/98 updatX CEL1 CEL1 X 180. 0.544 1 ! 2-butene, adm jr., 8/98 updatX CEL1 CEL1 X 180. 100.488 2 ! 2-butene, adm jr., 8/98 updatX CEL2 CEL2 X 180. 20.516 2 ! ethene, yin,adm jr., 12/9CTL2 CEL1 CEL2 HEL2 180. 21.772 2 ! propene, yin,adm jr., 12/9CTL3 CEL1 CEL2 HEL2 180. 21.772 2 ! propene, yin,adm jr., 12/9HEL1 CEL1 CEL2 HEL2 180. 21.772 2 ! propene, yin,adm jr., 12/9CEL1 CEL1 CTL2 HAL2 0. 0.126 3 ! butene, yin,adm jr., 12/9CEL1 CEL1 CTL3 HAL3 0. 0.126 3 ! butene, yin,adm jr., 12/9CEL1 CEL1 CTL2 CTL2 0. 1.675 3 ! 1-butene, adm jr., 8/98 updatCEL2 CEL1 CTL2 CTL2 0. 1.675 3 ! 1-butene, adm jr., 8/98 updatCEL2 CEL1 CTL2 CTL3 0. 1.675 3 ! 1-butene, adm jr., 8/98 updatCEL2 CEL1 CTL2 HAL2 0. 0.502 3 ! 1-butene, yin,adm jr., 12/9CEL2 CEL1 CTL3 HAL3 180. 0.209 3 ! propene, yin,adm jr., 12/9HEL1 CEL1 CTL2 CTL2 0. 0.502 3 ! butene, yin,adm jr., 12/9HEL1 CEL1 CTL2 CTL3 0. 0.502 3 ! butene, yin,adm jr., 12/9HEL1 CEL1 CTL2 HAL2 0. 3.643 3 ! butene, yin,adm jr., 12/9HEL1 CEL1 CTL3 HAL3 0. 1.424 3 ! butene, yin,adm jr., 12/9## Improper angles not implemented in Makemol##V(improper) = Kpsi(psi - psi0)**2##Kpsi: kcal/mole/rad**2#psi0: degrees#note that the second column of numbers (0) is ignored##atom types Kpsi psi0##NONBONDED##V(Lennard-Jones) = Eps,i,j[(Rmin,i,j/ri,j)**12 - 2(Rmin,i,j/ri,j)**6]##epsilon: kcal/mole, Eps,i,j = sqrt(eps,i * eps,j)#Rmin/2: A, Rmin,i,j = Rmin/2,i + Rmin/2,j##atom ignored epsilon Rmin/2 ignored eps,1-4 Rmin/2,1-4#HOL 0.4001 0.1926 HAL1 2.3522 0.0921 ! alkane, 3/9HAL2 2.3879 0.1172 ! alkane, yin and mackerell, 4/9HAL3 2.3879 0.1005 ! alkane, yin and mackerell, 4/9HCL 0.4001 0.1926 ! ethanolaminHT 0.4001 0.1926 HL 1.2474 0.1926 ! polar H on NC4HEL1 2.2275 0.1298 ! alkene, yin,adm jr., 12/9HEL2 2.2453 0.1089 ! alkene, yin,adm jr., 12/9#CL 3.5640 0.2931 ! methyl acetate updatCTL1 4.0540 0.0837 3.3858 0.0419 ! alkane, 3/9CTL2 3.5818 0.2345 3.3858 0.0419 ! alkane, 4/98, yin, adm jrCTL3 3.6353 0.3266 3.3858 0.0419 ! alkane, 4/98, yin, adm jrCTL5 3.6709 0.3350 3.3858 0.0419 ! old CTLCEL1 3.7244 0.2847 ! alkene, yin,adm jr., 12/9CEL2 3.7066 0.2680 ! alkene, yin,adm jr., 12/9#OBL 3.0294 0.5024 2.4948 0.5024 O2L 3.0294 0.5024 OHL 3.1541 0.6368 OSL 3.1541 0.6368 OT 3.1509 0.6368 #NH3L 3.2967 0.8374 ! ethanolaminNTL 3.2967 0.8374 ! as all other nitogen#SL 3.7422 1.9679 ! methylsulfatPL 3.8313 2.4494 ! ADM JrDUM 0.0000 0.0000 ! dummy ato## ions, note lack of NBFIXes#SOD 2.4302 0.1964 ! sodiuPOT 3.1430 0.3643 ! potassiuCLA 4.0451 0.6280 ! chloridCAL 2.4360 0.5024 ! CalciuMG 2.1117 0.0628 ! MagnesiuCES 3.7422 0.7955 ## Emin Rmin# (kcal/mol) (A)###END⌨️ 快捷键说明
复制代码
Ctrl + C
搜索代码
Ctrl + F
全屏模式
F11
切换主题
Ctrl + Shift + D
显示快捷键
?
增大字号
Ctrl + =
减小字号
Ctrl + -