各位大侠，帮我看看我建的charmm力场残基哪里错了，怎么总调不出来啊。top文件看着结构正确，但是一到了生成.psf文件，总是看不到甲酰基了。这是为什么呀。
RESI FVA 0.00 ! ?????????????????
GROUP
ATOM H1 HA 0.0900 !
AOTM CN C 0.4200 ! O1 H1
ATOM O1 O -0.5100 ! \\ /
GROUP ! CN
ATOM N NH1 -0.47 ! | HG11 HG12
ATOM HN H 0.31 !HN-N \ /
ATOM CA CT1 0.07 ! | CG1--HG13
ATOM HA HB 0.09 ! | /
GROUP !HA-CA--CB-HB
ATOM CB CT1 -0.09 ! | \
ATOM HB HA 0.09 ! | CG2--HG21
GROUP ! O=C / \
ATOM CG1 CT3 -0.27 ! | HG21 HG22
ATOM HG11 HA 0.09
ATOM HG12 HA 0.09
ATOM HG13 HA 0.09
GROUP
ATOM CG2 CT3 -0.27
ATOM HG21 HA 0.09
ATOM HG22 HA 0.09
ATOM HG23 HA 0.09
GROUP
ATOM C C 0.51
ATOM O O -0.51
BOND CN H1 CN N !ADDED
BOND CB CA CG1 CB CG2 CB N HN
BOND N CA C CA C +N CA HA
BOND CB HB CG1 HG11 CG1 HG12 CG1 HG13 CG2 HG21
BOND CG2 HG22 CG2 HG23
DOUBLE O C
DOUBLE O1 CN !ADDED
IMPR N CN CA HN C CA +N O !DEVISED
IMPR CN H1 N O1 !ADDED
DONOR HN N
ACCEPTOR O C
ACCEPTOR O1 CN !ADDED
拓扑文件：
CRYST1 1.000 1.000 1.000 90.00 90.00 90.00 P 1 1
ATOM 1 C FVA B 1 -3.601 -1.112 1.122 1.00 0.00 C
ATOM 2 N FVA B 1 -2.790 -0.273 3.289 1.00 0.00 N
ATOM 8 O1 FVA B 1 -1.654 -1.703 4.599 1.00 0.00 O
ATOM 9 CN FVA B 1 -1.848 -0.560 4.193 1.00 0.00 C
ATOM 3 O FVA B 1 -4.079 -0.123 0.569 1.00 0.00 O
ATOM 4 CA FVA B 1 -3.692 -1.240 2.656 1.00 0.00 C
ATOM 5 CB FVA B 1 -5.139 -1.025 3.162 1.00 0.00 C
ATOM 6 CG1 FVA B 1 -6.098 -2.056 2.540 1.00 0.00 C
ATOM 7 CG2 FVA B 1 -5.228 -1.135 4.695 1.00 0.00 C
ATOM 10 N GLY B 2 -3.016 -2.098 0.423 1.00 0.00 N
ATOM 11 CA GLY B 2 -2.942 -2.115 -1.043 1.00 0.00 C
ATOM 12 C GLY B 2 -1.745 -2.884 -1.626 1.00 0.00 C
ATOM 13 O GLY B 2 -1.304 -3.888 -1.067 1.00 0.00 O
ATOM 14 N ALA B 3 -1.246 -2.424 -2.783 1.00 0.00 N
ATOM 15 CA ALA B 3 -0.164 -3.034 -3.560 1.00 0.00 C
ATOM 16 C ALA B 3 1.183 -2.330 -3.306 1.00 0.00 C
ATOM 17 O ALA B 3 1.354 -1.157 -3.641 1.00 0.00 O
ATOM 18 CB ALA B 3 -0.548 -3.004 -5.046 1.00 0.00 C
ATOM 19 N DLE B 4 2.144 -3.047 -2.711 1.00 0.00 N
ATOM 20 CA DLE B 4 3.438 -2.522 -2.276 1.00 0.00 C
ATOM 21 CB DLE B 4 4.478 -2.618 -3.416 1.00 0.00 C
ATOM 22 CG DLE B 4 5.381 -1.374 -3.536 1.00 0.00 C
ATOM 23 CD1 DLE B 4 4.620 -0.203 -4.179 1.00 0.00 C
ATOM 24 CD2 DLE B 4 5.986 -0.945 -2.189 1.00 0.00 C
ATOM 25 C DLE B 4 3.891 -3.263 -1.003 1.00 0.00 C
ATOM 26 O DLE B 4 4.172 -4.459 -1.050 1.00 0.00 O
ATOM 27 N ALA B 5 3.926 -2.564 0.136 1.00 0.00 N
ATOM 28 CA ALA B 5 4.073 -3.132 1.476 1.00 0.00 C
ATOM 29 C ALA B 5 2.865 -2.767 2.362 1.00 0.00 C
ATOM 30 O ALA B 5 2.395 -1.632 2.333 1.00 0.00 O
ATOM 31 CB ALA B 5 5.390 -2.644 2.091 1.00 0.00 C
ATOM 32 N DVA B 6 2.375 -3.718 3.168 1.00 0.00 N
ATOM 33 CA DVA B 6 1.274 -3.529 4.125 1.00 0.00 C
ATOM 34 CB DVA B 6 1.856 -3.304 5.542 1.00 0.00 C
ATOM 35 CG1 DVA B 6 2.750 -2.051 5.591 1.00 0.00 C
ATOM 36 CG2 DVA B 6 0.763 -3.150 6.612 1.00 0.00 C
ATOM 37 C DVA B 6 0.312 -4.734 4.067 1.00 0.00 C
ATOM 38 O DVA B 6 0.758 -5.880 4.079 1.00 0.00 O
ATOM 39 N VAL B 7 -1.003 -4.481 4.002 1.00 0.00 N
ATOM 40 CA VAL B 7 -2.063 -5.494 3.885 1.00 0.00 C
ATOM 41 C VAL B 7 -2.643 -5.475 2.454 1.00 0.00 C
ATOM 42 O VAL B 7 -3.205 -4.465 2.035 1.00 0.00 O
ATOM 43 CB VAL B 7 -3.161 -5.243 4.948 1.00 0.00 C
ATOM 44 CG1 VAL B 7 -4.120 -6.441 5.033 1.00 0.00 C
ATOM 45 CG2 VAL B 7 -2.585 -4.994 6.353 1.00 0.00 C
ATOM 46 N DVA B 8 -2.512 -6.569 1.690 1.00 0.00 N
ATOM 47 CA DVA B 8 -2.916 -6.643 0.276 1.00 0.00 C
ATOM 48 CB DVA B 8 -4.346 -7.217 0.117 1.00 0.00 C
ATOM 49 CG1 DVA B 8 -5.407 -6.406 0.878 1.00 0.00 C
ATOM 50 CG2 DVA B 8 -4.762 -7.249 -1.366 1.00 0.00 C
ATOM 51 C DVA B 8 -1.898 -7.471 -0.529 1.00 0.00 C
ATOM 52 O DVA B 8 -1.895 -8.699 -0.443 1.00 0.00 O
ATOM 53 N TRP B 9 -1.073 -6.811 -1.353 1.00 0.00 N
ATOM 54 CA TRP B 9 -0.197 -7.450 -2.339 1.00 0.00 C
ATOM 55 C TRP B 9 1.255 -6.938 -2.257 1.00 0.00 C
ATOM 56 O TRP B 9 1.487 -5.756 -2.010 1.00 0.00 O
ATOM 57 CB TRP B 9 -0.791 -7.242 -3.742 1.00 0.00 C
ATOM 58 CG TRP B 9 -0.016 -7.880 -4.857 1.00 0.00 C
ATOM 59 CD1 TRP B 9 -0.148 -9.158 -5.279 1.00 0.00 C
ATOM 60 CD2 TRP B 9 1.064 -7.306 -5.652 1.00 0.00 C
ATOM 61 NE1 TRP B 9 0.751 -9.413 -6.296 1.00 0.00 N
ATOM 62 CE2 TRP B 9 1.534 -8.307 -6.560 1.00 0.00 C
ATOM 63 CE3 TRP B 9 1.715 -6.047 -5.683 1.00 0.00 C
ATOM 64 CZ2 TRP B 9 2.587 -8.067 -7.462 1.00 0.00 C
ATOM 65 CZ3 TRP B 9 2.769 -5.793 -6.588 1.00 0.00 C
ATOM 66 CH2 TRP B 9 3.205 -6.800 -7.476 1.00 0.00 C
ATOM 67 N DLE B 10 2.229 -7.826 -2.504 1.00 0.00 N
ATOM 68 CA DLE B 10 3.663 -7.527 -2.548 1.00 0.00 C
ATOM 69 CB DLE B 10 4.281 -8.165 -3.809 1.00 0.00 C
ATOM 70 CG DLE B 10 5.766 -7.815 -4.039 1.00 0.00 C
ATOM 71 CD1 DLE B 10 6.288 -8.599 -5.253 1.00 0.00 C
ATOM 72 CD2 DLE B 10 5.975 -6.312 -4.273 1.00 0.00 C
ATOM 73 C DLE B 10 4.346 -8.006 -1.255 1.00 0.00 C
ATOM 74 O DLE B 10 4.864 -9.122 -1.195 1.00 0.00 O
ATOM 75 N TRP B 11 4.349 -7.156 -0.221 1.00 0.00 N
ATOM 76 CA TRP B 11 5.026 -7.388 1.058 1.00 0.00 C
ATOM 77 C TRP B 11 4.122 -7.105 2.273 1.00 0.00 C
ATOM 78 O TRP B 11 3.146 -6.360 2.194 1.00 0.00 O
ATOM 79 CB TRP B 11 6.314 -6.545 1.102 1.00 0.00 C
ATOM 80 CG TRP B 11 7.316 -6.842 0.022 1.00 0.00 C
ATOM 81 CD1 TRP B 11 7.891 -8.046 -0.199 1.00 0.00 C
ATOM 82 CD2 TRP B 11 7.839 -5.957 -1.017 1.00 0.00 C
ATOM 83 NE1 TRP B 11 8.739 -7.977 -1.285 1.00 0.00 N
ATOM 84 CE2 TRP B 11 8.747 -6.710 -1.829 1.00 0.00 C
ATOM 85 CE3 TRP B 11 7.644 -4.596 -1.362 1.00 0.00 C
ATOM 86 CZ2 TRP B 11 9.430 -6.143 -2.921 1.00 0.00 C
ATOM 87 CZ3 TRP B 11 8.325 -4.015 -2.456 1.00 0.00 C
ATOM 88 CH2 TRP B 11 9.218 -4.785 -3.232 1.00 0.00 C
ATOM 89 N DLE B 12 4.478 -7.699 3.418 1.00 0.00 N
ATOM 90 CA DLE B 12 3.815 -7.517 4.710 1.00 0.00 C
ATOM 91 CB DLE B 12 4.891 -7.387 5.807 1.00 0.00 C
ATOM 92 CG DLE B 12 5.923 -6.264 5.555 1.00 0.00 C
ATOM 93 CD1 DLE B 12 5.269 -4.886 5.374 1.00 0.00 C
ATOM 94 CD2 DLE B 12 6.918 -6.212 6.724 1.00 0.00 C
ATOM 95 C DLE B 12 2.823 -8.668 4.974 1.00 0.00 C
ATOM 96 O DLE B 12 3.159 -9.643 5.646 1.00 0.00 O
ATOM 97 N TRP B 13 1.599 -8.549 4.440 1.00 0.00 N
ATOM 98 CA TRP B 13 0.484 -9.481 4.647 1.00 0.00 C
ATOM 99 C TRP B 13 -0.432 -9.576 3.409 1.00 0.00 C
ATOM 100 O TRP B 13 -0.697 -8.579 2.739 1.00 0.00 O
ATOM 101 CB TRP B 13 -0.322 -9.048 5.887 1.00 0.00 C
ATOM 102 CG TRP B 13 0.417 -9.111 7.194 1.00 0.00 C
ATOM 103 CD1 TRP B 13 0.522 -10.204 7.983 1.00 0.00 C
ATOM 104 CD2 TRP B 13 1.218 -8.075 7.843 1.00 0.00 C
ATOM 105 NE1 TRP B 13 1.316 -9.925 9.077 1.00 0.00 N
ATOM 106 CE2 TRP B 13 1.783 -8.628 9.036 1.00 0.00 C
ATOM 107 CE3 TRP B 13 1.543 -6.729 7.539 1.00 0.00 C
ATOM 108 CZ2 TRP B 13 2.623 -7.884 9.886 1.00 0.00 C
ATOM 109 CZ3 TRP B 13 2.386 -5.973 8.384 1.00 0.00 C
ATOM 110 CH2 TRP B 13 2.925 -6.548 9.554 1.00 0.00 C
ATOM 111 N DLE B 14 -0.942 -10.785 3.132 1.00 0.00 N
ATOM 112 CA DLE B 14 -1.907 -11.086 2.070 1.00 0.00 C
ATOM 113 CB DLE B 14 -3.152 -11.759 2.684 1.00 0.00 C
ATOM 114 CG DLE B 14 -3.880 -10.920 3.755 1.00 0.00 C
ATOM 115 CD1 DLE B 14 -4.374 -9.572 3.207 1.00 0.00 C
ATOM 116 CD2 DLE B 14 -5.074 -11.718 4.299 1.00 0.00 C
ATOM 117 C DLE B 14 -1.270 -11.976 0.982 1.00 0.00 C
ATOM 118 O DLE B 14 -1.190 -13.193 1.150 1.00 0.00 O
ATOM 119 N TRP B 15 -0.840 -11.379 -0.139 1.00 0.00 N
ATOM 120 CA TRP B 15 -0.378 -12.088 -1.342 1.00 0.00 C
ATOM 121 C TRP B 15 0.834 -11.412 -2.020 1.00 0.00 C
ATOM 122 O TRP B 15 1.325 -10.375 -1.577 1.00 0.00 O
ATOM 123 CB TRP B 15 -1.569 -12.235 -2.311 1.00 0.00 C
ATOM 124 CG TRP B 15 -2.763 -12.957 -1.751 1.00 0.00 C
ATOM 125 CD1 TRP B 15 -2.881 -14.299 -1.628 1.00 0.00 C
ATOM 126 CD2 TRP B 15 -3.969 -12.397 -1.148 1.00 0.00 C
ATOM 127 NE1 TRP B 15 -4.075 -14.616 -1.011 1.00 0.00 N
ATOM 128 CE2 TRP B 15 -4.783 -13.478 -0.683 1.00 0.00 C
ATOM 129 CE3 TRP B 15 -4.456 -11.083 -0.931 1.00 0.00 C
ATOM 130 CZ2 TRP B 15 -6.017 -13.269 -0.039 1.00 0.00 C
ATOM 131 CZ3 TRP B 15 -5.698 -10.861 -0.295 1.00 0.00 C
ATOM 132 CH2 TRP B 15 -6.475 -11.950 0.155 1.00 0.00 C
ATOM 133 CA ETA B 16 2.416 -11.475 -3.919 1.00 0.00 C
ATOM 134 N ETA B 16 1.320 -12.008 -3.116 1.00 0.00 N
ATOM 135 CB ETA B 16 2.559 -12.262 -5.227 1.00 0.00 C
ATOM 136 O ETA B 16 3.528 -11.647 -6.051 1.00 0.00 O
END
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发表于 2014-5-3 04:49:11
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