aminoacid.rtp: [ NAG ] [ atoms ] C1 CG321 0.010 0 C2 CG311 0.038 1 C3 CG311 0.142 2 C4 CG311 0.148 3 C5 CG311 0.104 4 C6 CG321 0.049 5 C7 CG2O1 0.530 6 C8 CG331 -0.268 7 N2 NG2S1 -0.442 8 O3 OG311 -0.654 9 O4 OG311 -0.656 10 O5 OG3C61 -0.394 11 O6 OG311 -0.649 12 O7 OG2D1 -0.510 13 H12 HGA2 0.090 14 H2 HGA1 0.090 15 H3 HGA1 0.090 16 H4 HGA1 0.090 17 H5 HGA1 0.090 18 H62 HGA2 0.090 19 H63 HGA2 0.090 20 HN2 HGP1 0.304 21 HO4 HGP1 0.419 22 HO3 HGP1 0.419 23 H81 HGA3 0.090 24 H82 HGA3 0.090 25 H83 HGA3 0.090 26 HO6 HGP1 0.420 27 [ bonds ] C1 C2 C1 O5 C2 C3 C2 N2 C3 C4 C3 O3 C4 C5 C4 O4 C5 C6 C5 O5 C6 O6 C7 C8 C7 N2 C7 O7 H12 C1 H2 C2 H3 C3 H4 C4 H5 C5 H62 C6 H63 C6 HN2 N2 HO4 O4 HO3 O3 H81 C8 H82 C8 H83 C8 HO6 O6 atomtype.itp: CG201 CG311 CG321 CG331 NG2S1 OG311 OG3C61 OG2D1 HGA1 HGA2 HGA3 HGP1 aminoacid.hdb: NAG 11 1 5 H1 C1 C3 C2 O5 1 5 H2 C2 C1 N2 C7 1 1 HN N2 C7 C2 3 4 H8 C8 C7 N2 1 5 H3 C3 C4 C2 C5 1 2 HO O3 C3 C4 1 2 HO O4 C4 C5 1 5 H4 C4 C3 C5 C6 1 5 H5 C5 C4 C6 C3 2 6 H6 C6 C5 C4 1 2 HO O6 C6 C5 ffnonbonded.itp: CG201 6 12.0110 0.53 A 0.356359 0.460240 CG311 6 12.0110 0.14 A 0.387541 0.230120 CG321 6 12.0110 0.049 A 0.387541 0.230120 CG331 6 12.0110 -0.268 A 0.387541 0.230120 NG2S1 7 14.0067 -0.442 A 0.329632 0.836800 OG311 8 15.9994 -0.654 A 0.315378 0.636386 OG3C61 8 15.9994 -0.394 A 0.315378 0.636386 OG2D1 8 15.9994 -0.510 A 0.302905 0.502080 HGA1 1 1.008 0.090 A 0.235197 0.092048 HGA2 1 1.008 0.090 A 0.235197 0.092048 HGA3 1 1.008 0.090 A 0.040001 0.192464 HGP1 1 1.008 0.42 A 0.040001 0.192464 ffbonded.itp: CG321 NH2 1 0.1436 280872.8 CG321 CG311 1 0.1508 256422.3 CG311 CG311 1 0.1508 256422.3 CG201 CG231 1 0.1492 252327.8 NG2S1 CG311 1 0.1436 280872.8 NG2S1 CG201 1 0.1369 351030.1 OG3C61 CG321 1 0.1418 303937.5 OG3C61 CG311 1 0.1418 303937.5 OG311 CG321 1 0.1418 303937.5 OG311 CG311 1 0.1418 303937.5 OG2D1 CG201 1 0.1222 779866.6 HGA3 CG331 1 0.1093 287014.9 HGP1 NG2S1 1 0.1015 401254.8 HGA2 CG321 1 0.1093 287014.9 HGA1 CG311 1 0.1093 287014.9 HGP1 OG311 1 0.0972 469365.3 ffbonded.itp [ angletypes ] ; i j k func th0 cth ub0 cub CC NH2 CG321 5 119.6000 494.41 H NH2 CG321 5 120.0660 332.42 NH2 CG321 HGA2 5 107.6460 445.64 NH2 CG321 CG311 5 109.9600 632.32 NH2 CG321 OG3C61 5 108.5680 862.36 HGA2 CG321 CG311 5 110.5490 383.00 HGA2 CG321 OG3C61 5 108.5770 470.32 CG311 CG321 OG3C61 5 108.1330 597.39 CG321 CG311 HGA1 5 110.5490 383.00 CG321 CG311 CG311 5 109.6080 512.48 CG321 CG311 NG2S1 5 109.9600 632.32 HGA1 CG311 CG311 5 110.5490 383.00 HGA1 CG311 NG2S1 5 107.6460 445.64 CG311 CG311 NG2S1 5 109.9600 632.32 CG311 CG311 HGA1 5 110.5490 383.00 CG311 CG311 CG311 5 109.6080 512.48 CG311 CG311 OG311 5 108.1330 597.39 HGA1 CG311 OG311 5 108.5770 470.32 CG311 CG311 CG321 5 109.6080 512.48 CG311 CG311 OG3C61 5 108.1330 597.39 HGA1 CG311 CG321 5 110.5490 383.00 HGA1 CG311 OG3C61 5 108.5770 470.32 CG321 CG311 OG3C61 5 108.1330 597.39 CG311 CG321 HGA2 5 110.5490 383.00 CG311 CG321 OG311 5 108.1330 597.39 HGA2 CG321 HGA2 5 108.8360 310.74 HGA2 CG321 OG311 5 108.5770 470.32 CG331 CG201 NG2S1 5 112.7350 592.57 CG331 CG201 OG2D1 5 124.4100 564.87 NG2S1 CG201 OG2D1 5 127.1520 546.20 CG201 CG331 HGA3 5 108.3850 391.44 HGA3 CG331 HGA3 5 108.8360 310.74 CG311 NG2S1 CG201 5 119.6000 494.41 CG311 NG2S1 HGP1 5 120.0660 332.42 CG201 NG2S1 HGP1 5 120.2770 346.27 CG311 OG311 HGP1 5 106.5030 477.55 CG321 OG3C61 CG311 5 106.9260 720.84 CG321 OG311 HGP1 5 106.5030 477.55 I changed this information(ub0 and cub) [ angletypes ] ; i j k func th0 cth ub0 cub CC NH2 CG321 5 119.6000 494.41 0.0 0.0 H NH2 CG321 5 120.0660 332.42 0.0 0.0 NH2 CG321 HGA2 5 107.6460 445.64 0.0 0.0 NH2 CG321 CG311 5 109.9600 632.32 0.0 0.0 NH2 CG321 OG3C61 5 108.5680 862.36 0.0 0.0 HGA2 CG321 CG311 5 110.5490 383.00 0.0 0.0 HGA2 CG321 OG3C61 5 108.5770 470.32 0.0 0.0 CG311 CG321 OG3C61 5 108.1330 597.39 0.0 0.0 CG321 CG311 HGA1 5 110.5490 383.00 0.0 0.0 CG321 CG311 CG311 5 109.6080 512.48 0.0 0.0 CG321 CG311 NG2S1 5 109.9600 632.32 0.0 0.0 HGA1 CG311 CG311 5 110.5490 383.00 0.0 0.0 HGA1 CG311 NG2S1 5 107.6460 445.64 0.0 0.0 CG311 CG311 NG2S1 5 109.9600 632.32 0.0 0.0 CG311 CG311 HGA1 5 110.5490 383.00 0.0 0.0 CG311 CG311 CG311 5 109.6080 512.48 0.0 0.0 CG311 CG311 OG311 5 108.1330 597.39 0.0 0.0 HGA1 CG311 OG311 5 108.5770 470.32 0.0 0.0 CG311 CG311 CG321 5 109.6080 512.48 0.0 0.0 CG311 CG311 OG3C61 5 108.1330 597.39 0.0 0.0 HGA1 CG311 CG321 5 110.5490 383.00 0.0 0.0 HGA1 CG311 OG3C61 5 108.5770 470.32 0.0 0.0 CG321 CG311 OG3C61 5 108.1330 597.39 0.0 0.0 CG311 CG321 HGA2 5 110.5490 383.00 0.0 0.0 CG311 CG321 OG311 5 108.1330 597.39 0.0 0.0 HGA2 CG321 HGA2 5 108.8360 310.74 0.0 0.0 HGA2 CG321 OG311 5 108.5770 470.32 0.0 0.0 CG331 CG201 NG2S1 5 112.7350 592.57 0.0 0.0 CG331 CG201 OG2D1 5 124.4100 564.87 0.0 0.0 NG2S1 CG201 OG2D1 5 127.1520 546.20 0.0 0.0 CG201 CG331 HGA3 5 108.3850 391.44 0.0 0.0 HGA3 CG331 HGA3 5 108.8360 310.74 0.0 0.0 CG311 NG2S1 CG201 5 119.6000 494.41 0.0 0.0 CG311 NG2S1 HGP1 5 120.0660 332.42 0.0 0.0 CG201 NG2S1 HGP1 5 120.2770 346.27 0.0 0.0 CG311 OG311 HGP1 5 106.5030 477.55 0.0 0.0 CG321 OG3C61 CG311 5 106.9260 720.84 0.0 0.0 CG321 OG311 HGP1 5 106.5030 477.55 0.0 0.0 [ dihedraltypes ] ; i j k l func phi0 cp mult CC NH2 CG321 HGA2 9 0.00 0.046 3 CC NH2 CG321 CG311 9 0.00 1.983 3 CC NH2 CG321 OG3C61 9 0.00 2.092 3 H NH2 CG321 HGA2 9 0.00 0.573 3 H NH2 CG321 CG311 9 0.00 0.682 3 H NH2 CG321 OG3C61 9 0.00 0.627 3 NH2 CG321 OG3C61 CG311 9 0.00 0.4184 3 NH2 CG321 CG311 HGA1 9 0.00 0.891 3 NH2 CG321 CG311 CG311 9 0.00 0.627 3 NH2 CG321 CG311 NG2S1 9 0.00 0.627 3 HGA2 CG321 CG311 HGA1 9 0.00 0.195 3 HGA2 CG321 CG311 CG311 9 0.00 0.195 3 HGA2 CG321 CG311 NG2S1 9 0.00 0.200 3 OG3C61 CG321 CG311 HGA1 9 0.00 0.195 3 OG3C61 CG321 CG311 CG311 9 180.00 0.080 4 OG3C61 CG321 CG311 NG2S1 9 0.00 0.200 3 HGA2 CG321 OG3C61 CG311 9 0.00 0.195 3 CG311 CG321 OG3C61 CG311 9 180.00 0.210 3 CG321 CG311 CG311 HGA1 9 0.00 0.552 3 CG321 CG311 CG311 CG311 9 0.00 0.694 3 CG321 CG311 CG311 OG311 9 0.00 0.995 3 HGA1 CG311 CG311 HGA1 9 0.00 0.195 3 HGA1 CG311 CG311 CG311 9 0.00 0.195 3 HGA1 CG311 CG311 OG311 9 0.00 0.195 3 NG2S1 CG311 CG311 HGA1 9 0.00 0.200 3 NG2S1 CG311 CG311 CG311 9 0.00 0.627 3 NG2S1 CG311 CG311 OG311 9 0.00 0.200 3 CG321 CG311 NG2S1 CG201 9 0.00 1.800 1 CG321 CG311 NG2S1 HGP1 9 0.00 0.000 1 HGA1 CG311 NG2S1 CG201 9 0.00 0.046 3 HGA1 CG311 NG2S1 HGP1 9 0.00 0.000 1 CG311 CG311 NG2S1 CG201 9 0.00 1.800 1 CG311 CG311 NG2S1 HGP1 9 0.00 0.000 1 CG311 CG311 CG311 HGA1 9 0.00 0.195 3 CG311 CG311 CG311 CG311 9 180.00 0.500 4 CG311 CG311 CG311 OG311 9 0.00 0.995 3 OG311 CG311 CG311 HGA1 9 0.00 0.195 3 OG311 CG311 CG311 CG311 9 0.00 0.995 3 OG311 CG311 CG311 OG311 9 0.00 0.200 3 CG311 CG311 OG311 HGP1 9 0.00 0.460 3 HGA1 CG311 OG311 HGP1 9 0.00 0.723 3 CG311 CG311 CG311 CG321 9 0.00 0.694 3 CG311 CG311 CG311 OG3C61 9 180.00 0.080 4 HGA1 CG311 CG311 CG321 9 0.00 0.552 3 HGA1 CG311 CG311 OG3C61 9 0.00 0.585 3 OG311 CG311 CG311 CG321 9 0.00 0.995 3 OG311 CG311 CG311 OG3C61 9 0.00 0.200 3 CG311 CG311 CG321 HGA2 9 0.00 0.195 3 CG311 CG311 CG321 OG311 9 0.00 0.200 3 HGA1 CG311 CG321 HGA2 9 0.00 0.195 3 HGA1 CG311 CG321 OG311 9 0.00 0.195 3 OG3C61 CG311 CG321 HGA2 9 0.00 0.195 3 OG3C61 CG311 CG321 OG311 9 0.00 0.195 3 CG311 CG311 OG3C61 CG321 9 180.00 0.530 1 HGA1 CG311 OG3C61 CG321 9 0.00 0.195 3 CG321 CG311 OG3C61 CG321 9 180.00 0.210 3 CG311 CG321 OG311 HGP1 9 0.00 0.240 3 HGA2 CG321 OG311 HGP1 9 0.00 0.180 3 NG2S1 CG201 CG331 HGA3 9 0.00 0.00 3 OG2D1 CG201 CG331 HGA3 9 180.00 0.00 3 CG331 CG201 NG2S1 CG311 9 0.00 1.600 1 CG331 CG201 NG2S1 HGP1 9 180.00 2.500 2 OG2D1 CG201 NG2S1 CG311 9 180.00 2.500 2 OG2D1 CG201 NG2S1 HGP1 9 180.00 2.500 2