[gmx-users] Re: x2top (David van der Spoel)
danilo gonzalez
dgnzlzf at gmail.com
Fri Jun 19 06:53:26 CEST 2009
mr spoel, i have the .top for my system using PRODRG, but when I try run
this .top with the next command editconf -bt cubic –f DRGFIN.gro –o
poli12.pdb –d 0.9, the program gives me the next error message
__________________________________________________-
Program editconf, VERSION 3.3.3
Source code file: ../../../../src/gmxlib/statutil.c, line: 797
Invalid command line argument:
–f
__________________________________________
Why??, what is the problem?, please help me
I add the .top file generated by PRODRG
PRODRG COORDS
143
1DRG CAG 1 -0.354 -0.675 -1.939
1DRG CAH 2 -0.265 -0.690 -2.047
1DRG CAI 3 -0.164 -0.593 -2.067
1DRG CAJ 4 -0.151 -0.482 -1.981
1DRG CAK 5 -0.242 -0.469 -1.874
1DRG CAF 6 -0.345 -0.564 -1.850
1DRG CAD 7 -0.447 -0.550 -1.732
1DRG CAC 8 -0.489 -0.686 -1.672
1DRG CAB 9 -0.608 -0.704 -1.602
1DRG CAA 10 -0.639 -0.841 -1.540
1DRG CAE 11 -0.398 -0.471 -1.610
1DRG CAL 12 -0.372 -0.321 -1.624
1DRG CAM 13 -0.264 -0.302 -1.540
1DRG CAN 14 -0.239 -0.181 -1.479
1DRG CAO 15 -0.145 -0.173 -1.357
1DRG CAQ 16 -0.131 -0.028 -1.303
1DRG CAR 17 -0.028 -0.002 -1.210
1DRG CAS 18 -0.016 0.126 -1.151
1DRG CAT 19 -0.109 0.227 -1.186
1DRG CAU 20 -0.212 0.203 -1.279
1DRG CAV 21 -0.223 0.075 -1.337
1DRG CAP 22 -0.200 -0.267 -1.245
1DRG CAW 23 -0.328 -0.212 -1.181
1DRG CAX 24 -0.420 -0.298 -1.124
1DRG CAY 25 -0.489 -0.238 -1.019
1DRG CAZ 26 -0.618 -0.281 -0.945
1DRG CBB 27 -0.722 -0.164 -0.954
1DRG CBC 28 -0.717 -0.061 -1.053
1DRG CBD 29 -0.810 0.045 -1.055
1DRG CBE 30 -0.911 0.049 -0.955
1DRG CBF 31 -0.919 -0.051 -0.856
1DRG CBG 32 -0.825 -0.156 -0.856
1DRG CBA 33 -0.673 -0.419 -0.989
1DRG CBH 34 -0.778 -0.476 -0.892
1DRG CBI 35 -0.850 -0.593 -0.923
1DRG CBJ 36 -0.954 -0.622 -1.013
1DRG CBK 37 -1.023 -0.547 -1.130
1DRG CBM 38 -1.175 -0.524 -1.112
1DRG CBN 39 -1.261 -0.595 -1.200
1DRG CBO 40 -1.400 -0.572 -1.197
1DRG CBP 41 -1.453 -0.479 -1.106
1DRG CBQ 42 -1.369 -0.408 -1.017
1DRG CBR 43 -1.230 -0.431 -1.020
1DRG CBL 44 -0.959 -0.413 -1.170
1DRG CBS 45 -0.997 -0.363 -1.309
1DRG CBT 46 -1.054 -0.238 -1.293
1DRG CBU 47 -1.025 -0.142 -1.389
1DRG CBV 48 -1.078 0.003 -1.397
1DRG CBX 49 -1.127 0.030 -1.544
1DRG CBY 50 -1.063 -0.033 -1.655
1DRG CBZ 51 -1.103 -0.008 -1.787
1DRG CCA 52 -1.210 0.082 -1.810
1DRG CCB 53 -1.276 0.146 -1.703
1DRG CCC 54 -1.233 0.120 -1.571
1DRG CBW 55 -1.184 0.035 -1.288
1DRG CCD 56 -1.175 0.182 -1.247
1DRG CCE 57 -1.260 0.231 -1.147
1DRG CCF 58 -1.354 0.329 -1.182
1DRG CCG 59 -1.414 0.426 -1.078
1DRG CCI 60 -1.428 0.565 -1.147
1DRG CCJ 61 -1.552 0.620 -1.189
1DRG CCK 62 -1.558 0.747 -1.249
1DRG CCL 63 -1.439 0.819 -1.269
1DRG CCM 64 -1.314 0.767 -1.229
1DRG CCN 65 -1.309 0.640 -1.168
1DRG CCH 66 -1.546 0.378 -1.012
1DRG CCO 67 -1.579 0.462 -0.887
1DRG CCP 68 -1.713 0.465 -0.851
1DRG CCQ 69 -1.792 0.579 -0.875
1DRG CCR 70 -1.938 0.595 -0.827
1DRG CCT 71 -2.006 0.728 -0.871
1DRG CCU 72 -1.952 0.816 -0.968
1DRG CCV 73 -2.020 0.935 -1.003
1DRG CCW 74 -2.142 0.966 -0.940
1DRG CCX 75 -2.198 0.880 -0.842
1DRG CCY 76 -2.129 0.762 -0.808
1DRG CCS 77 -2.031 0.475 -0.860
1DRG CCZ 78 -2.050 0.432 -1.006
1DRG CDA 79 -2.152 0.492 -1.080
1DRG CDB 80 -2.268 0.421 -1.112
1DRG CDC 81 -2.372 0.462 -1.220
1DRG CDE 82 -2.519 0.462 -1.170
1DRG CDF 83 -2.618 0.412 -1.259
1DRG CDG 84 -2.755 0.415 -1.224
1DRG CDH 85 -2.792 0.469 -1.099
1DRG CDI 86 -2.695 0.519 -1.009
1DRG CDJ 87 -2.558 0.515 -1.045
1DRG CDD 88 -2.346 0.598 -1.286
1DRG CDK 89 -2.390 0.600 -1.433
1DRG CDL 90 -2.425 0.728 -1.473
1DRG CDM 91 -2.559 0.765 -1.486
1DRG CDN 92 -2.599 0.910 -1.515
1DRG CDP 93 -2.751 0.928 -1.538
1DRG CDQ 94 -2.793 1.025 -1.633
1DRG CDR 95 -2.931 1.049 -1.654
1DRG CDS 96 -3.026 0.975 -1.581
1DRG CDT 97 -2.986 0.878 -1.486
1DRG CDU 98 -2.849 0.855 -1.465
1DRG CDO 99 -2.559 0.994 -1.393
1DRG CDV 100 -2.526 1.141 -1.421
1DRG CDW 101 -2.532 1.206 -1.299
1DRG CDX 102 -2.617 1.316 -1.281
1DRG CDY 103 -2.652 1.362 -1.139
1DRG CEA 104 -2.705 1.507 -1.135
1DRG CEB 105 -2.646 1.598 -1.043
1DRG CEC 106 -2.697 1.728 -1.030
1DRG CED 107 -2.808 1.768 -1.108
1DRG CEE 108 -2.868 1.679 -1.200
1DRG CEF 109 -2.816 1.548 -1.214
1DRG CDZ 110 -2.762 1.266 -1.090
1DRG CEG 111 -2.816 1.294 -0.949
1DRG CEH 112 -2.942 1.238 -0.928
1DRG CEI 113 -3.058 1.316 -0.942
1DRG CEJ 114 -3.198 1.258 -0.912
1DRG CEK 115 -3.301 1.365 -0.869
1DRG CEL 116 -3.409 1.320 -0.789
1DRG CEM 117 -3.509 1.410 -0.746
1DRG CEN 118 -3.500 1.546 -0.784
1DRG CEO 119 -3.393 1.593 -0.864
1DRG CEP 120 -3.294 1.502 -0.906
1DRG CEQ 121 -3.259 1.169 -1.023
1DRG CER 122 -3.268 1.219 -1.168
1DRG CES 123 -3.382 1.288 -1.211
1DRG CET 124 -3.476 1.230 -1.297
1DRG CEU 125 -3.573 1.313 -1.384
1DRG CEV 126 -3.703 1.238 -1.425
1DRG CEW 127 -3.717 1.202 -1.562
1DRG CEX 128 -3.837 1.145 -1.608
1DRG CEY 129 -3.944 1.125 -1.518
1DRG CEZ 130 -3.932 1.161 -1.382
1DRG CFA 131 -3.811 1.217 -1.335
1DRG CFB 132 -3.612 1.450 -1.326
1DRG CFC 133 -3.682 1.541 -1.429
1DRG CFD 134 -3.777 1.617 -1.364
1DRG CFE 135 -3.902 1.644 -1.421
1DRG CFF 136 -4.008 1.714 -1.358
1DRG CFM 137 -3.996 1.757 -1.225
1DRG CFG 138 -4.128 1.738 -1.426
1DRG CFH 139 -4.180 1.871 -1.434
1DRG CFI 140 -4.301 1.897 -1.501
1DRG CFJ 141 -4.372 1.790 -1.560
1DRG CFK 142 -4.323 1.657 -1.553
1DRG CFL 143 -4.201 1.632 -1.486
4.50600 4.50600 4.50600
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