Dear Junmei,
thanks a lot for your reply. Your suggestion sounds reasonable, however,
the input structure has been working on countless other Amber7
distributions and thus I would like to get it working without changing
the input. If it is not working on my machines (I tested it on two
different computers), there must be something wrong with the compilation
or so. Unfortunately, you are the only one having replied to this yet,
and I have no clue what is wrong.
Thanks a lot again,
Carsten
Junmei Wang wrote:
>
>
>
>
> I would like to recommend to optimize the input structure with other
> programs, such as sybyl and/or apply another conformation. The input
> structure should be quite "reasonable". The neat thing for AM1 charges lie
> that they are not or slightly conformation-dependent.
>
> Best
>
> Junmei
> ===============================================================
> Dr. Junmei Wang
> Chemistry & Biophysics
> Encysive Pharmaceuticals
> 7000 Fannin, Houston TX 77030
> Tel: 713-5786649
> Email: jwang.tbc.com
> Homepage: Http://sigyn.compchem.ucsf.edu/members/jmwang/index.html
> ===============================================================
>
>
>
>
> Carsten Detering
> <detering.u.washi
> ngton.edu> To
> Sent by: amber.scripps.edu
> owner-amber.scrip cc
> ps.edu
> Subject
> AMBER: antechamber + FAILED TO
> 02/09/2004 01:17 ACHIEVE SCF
> PM
>
>
> Please respond to
> amber.scripps.edu
>
>
>
>
>
>
> Hi all,
>
> I was able to eliminate one error in the antechamber test (maximum
> number of atomic orbitals exceeded - thanks to david case), but the
> problem with the unability to achieve self-consistence persists, even
> with the parameters MAXHEV and MAXLIT changed. This is the output of the
> antechamber/guanine/Run.guanine ANTECHAMBER_MUL.out:
>
> *******************************************************************************
>
> ** Welcome to MOPAC 5.010 - A version of MOPAC for Direct Molecular
> Dynamics
>
> *******************************************************************************
>
>
> AM1 CALCULATION RESULTS
>
>
>
> *******************************************************************************
>
> * MOPAC: VERSION 5.010 CALC'D. 9-Feb-04
> * GEO-OK - OVERRIDE INTERATOMIC DISTANCE CHECK
> * MMOK - APPLY MM CORRECTION TO CONH BARRIER
> *
> *
> *
> * CHARGE ON SYSTEM = 0
> *
> *
> *
> * T= - A TIME OF 3600.0 SECONDS REQUESTED
> * DUMP=N - RESTART FILE WRITTEN EVERY 36000.0 SECONDS
> * AM1 - THE AM1 HAMILTONIAN TO BE USED
>
> ***********************************************************************030BY040
>
> AM1 MMOK GEO-OK CHARGE=0
> remark line goes here
>
>
> ATOM CHEMICAL BOND LENGTH BOND ANGLE TWIST ANGLE
> NUMBER SYMBOL (ANGSTROMS) (DEGREES) (DEGREES)
> (I) NA:I NB:NA:I NC:NB:NA:I NA
> NB NC
>
> 1 H
> 2 O 0.96032 * 1
> 3 C 1.44032 * 118.99517 * 2 1
> 4 H 1.08921 * 109.48185 * 60.02738 * 3
> 2 1
> 5 H 1.09007 * 109.46676 * 300.01505 * 3
> 2 1
> 6 C 1.52006 * 109.96697 * 179.99746 * 3
> 2 1
> 7 H 1.09024 * 109.46729 * 159.98837 * 6
> 3 2
> 8 O 1.45974 * 108.87734 * 273.67410 * 6
> 3 2
> 9 C 1.41993 * 110.01449 * 105.61440 * 8
> 6 3
> 10 H 1.09038 * 109.47782 * 120.00972 * 9
> 8 6
> 11 N 1.49002 * 108.08266 * 232.31432 * 9
> 8 6
> 12 C 1.37951 * 129.20706 * 81.56917 * 11
> 9 8
> 13 H 1.08020 * 119.98969 * 0.05934 * 12
> 11 9
> 14 N 1.31023 * 114.01722 * 180.10676 * 12
> 11 9
> 15 C 1.39000 * 103.89517 * 0.03500 * 14
> 12 11
> 16 C 1.41970 * 130.42911 * 179.95287 * 15
> 14 12
> 17 O 1.23061 * 128.78274 * 0.02933 * 16
> 15 14
> 18 N 1.39963 * 111.40637 * 180.01674 * 16
> 15 14
> 19 H 1.00058 * 117.36132 * 179.93119 * 18
> 16 15
> 20 C 1.37965 * 125.22566 * 359.89403 * 18
> 16 15
> 21 N 1.34069 * 116.03640 * 180.02315 * 20
> 18 16
> 22 H 1.01013 * 126.95708 * 359.19584 * 21
> 20 18
> 23 H 1.00985 * 116.55792 * 180.56205 * 21
> 20 18
> 24 N 1.33016 * 123.34585 * 0.00000 * 20
> 18 16
> 25 C 1.36034 * 112.16012 * 0.00000 * 24
> 20 18
> 26 C 1.53025 * 115.77720 * 30.92548 * 6
> 3 2
> 27 H 1.09008 * 109.50780 * 29.97582 * 26
> 6 3
> 28 C 1.52980 * 102.78256 * 273.65347 * 26
> 6 3
> 29 H 1.08993 * 109.50530 * 120.02606 * 28
> 26 6
> 30 H 1.08976 * 109.51551 * 240.04175 * 28
> 26 6
> 31 O 1.42016 * 116.50297 * 156.53433 * 26
> 6 3
> 32 H 0.96021 * 114.95463 * 180.01649 * 31
> 26 6
>
>
> CARTESIAN COORDINATES
>
> NO. ATOM X Y Z
>
> 1 H 0.0000 0.0000 0.0000
> 2 O 0.9603 0.0000 0.0000
> 3 C 1.6585 1.2598 0.0000
> 4 H 1.3859 1.8262 0.8895
> 5 H 1.3849 1.8267 -0.8899
> 6 C 3.1597 1.0213 0.0001
> 7 H 3.6701 1.9181 -0.3517
> 8 O 3.6122 0.8598 1.3785
> 9 C 3.8984 -0.5064 1.6391
> 10 H 4.9450 -0.6101 1.9268
> 11 N 3.1541 -0.9090 2.8655
> 12 C 1.8340 -1.2864 3.0000
> 13 H 1.1904 -1.3175 2.1330
> 14 N 1.4859 -1.5804 4.2284
> 15 C 2.6508 -1.3853 4.9612
> 16 C 2.9023 -1.5427 6.3496
> 17 O 2.1276 -1.8959 7.2381
> 18 N 4.2307 -1.2357 6.6661
> 19 H 4.5053 -1.3160 7.6249
> 20 C 5.1913 -0.8321 5.7618
> 21 N 6.4085 -0.5858 6.2670
> 22 H 6.6895 -0.6538 7.2349
> 23 H 7.1156 -0.2814 5.6134
> 24 N 4.9558 -0.6871 4.4608
> 25 C 3.6680 -0.9818 4.1365
> 26 C 3.6315 -0.2506 -0.7081
> 27 H 2.9414 -0.4948 -1.5159
> 28 C 3.5256 -1.3092 0.3913
> 29 H 2.8341 -2.0913 0.0780
> 30 H 4.5078 -1.7448 0.5730
> 31 O 4.9727 -0.2557 -1.1749
> 32 H 5.2451 -1.0640 -1.6157
> H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985)
> C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985)
> N: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985)
> O: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985)
>
>
> RHF CALCULATION, NO. OF DOUBLY OCCUPIED LEVELS = 51
>
>
> INTERATOMIC DISTANCES
> 0
> H 1 O 2 C 3 H 4 H 5
> C 6
>
> ------------------------------------------------------------------------------
>
> H 1 0.000000
> O 2 0.960315 0.000000
> C 3 2.082710 1.440325 0.000000
> H 4 2.459042 2.075412 1.089208 0.000000
> H 5 2.459056 2.075875 1.090069 1.779449 0.000000
> C 6 3.320662 2.424944 1.520056 2.141388 2.142618
> 0.000000
> H 7 4.156051 3.338563 2.145642 2.601325 2.349525
> 1.090236
> O 8 3.960742 3.109977 2.424301 2.475806 3.322883
> 1.459743
> C 9 4.259185 3.402275 3.289872 3.509349 4.261122
> 2.359206
> H 10 5.342088 4.467947 4.243855 4.436107 5.152327
> 3.092076
> N 11 4.357278 3.721588 3.892525 3.809525 4.971696
> 3.454972
> C 12 3.744086 3.379035 3.938715 3.787185 5.002436
> 4.010230
> H 13 2.775354 2.517632 3.378059 3.386335 4.366035
> 3.727933
> N 14 4.752350 4.544576 5.096638 4.771042 6.149468
> 5.239182
> C 15 5.793084 5.421330 5.709232 5.337874 6.793832
> 5.537511
> C 16 7.149862 6.816778 7.051109 6.592501 8.128100
> 6.852480
> O 17 7.778924 7.572812 7.910054 7.396551 8.970784
> 7.871760
> N 18 7.991399 7.527225 7.568387 7.129998 8.635419
> 7.118770
> H 19 8.953694 8.511041 8.536861 8.060355 9.597697
> 8.087731
> C 20 7.800087 7.196729 7.075027 6.729615 8.112001
> 6.384409
> N 21 8.982671 8.324790 8.077440 7.743555 9.070804
> 7.239652
> H 22 9.875274 9.251767 9.017592 8.633819 10.015234
> 8.222433
> H 23 9.067547 8.335242 7.979033 7.719205 8.920633
> 6.989637
> N 24 6.703019 6.027803 5.878854 5.640440 6.906547
> 5.103153
> C 25 5.615025 5.040421 5.115990 4.861663 6.193967
> 4.623914
> C 26 3.708335 2.774751 2.583666 3.450810 3.065210
> 1.530252
> H 27 3.345857 2.543134 2.649963 3.686804 2.864266
> 2.155001
> C 28 3.781111 2.906485 3.199803 3.828466 4.007236
> 2.391203
> H 29 3.523060 2.809060 3.552186 4.254736 4.288139
> 3.130511
> H 30 4.867556 3.994677 4.180255 4.753799 4.964736
> 3.129968
> O 31 5.116004 4.188673 3.828977 4.632640 4.158129
> 2.509595
> H 32 5.590559 4.701337 4.568909 5.433577 4.876977
> 3.362791
> 1
> 0
> H 7 O 8 C 9 H 10 N 11
> C 12
>
> ------------------------------------------------------------------------------
>
> H 7 0.000000
> O 8 2.029030 0.000000
> C 9 3.145420 1.419926 0.000000
> H 10 3.634391 2.058546 1.090375 0.000000
> N 11 4.313866 2.355787 1.490018 2.044017 0.000000
> C 12 4.987341 3.224436 2.592653 3.359653 1.379508
> 0.000000
> H 13 4.774106 3.342901 2.869687 3.826235 2.135315
> 1.080205
> N 14 6.163414 4.312493 3.698374 4.266665 2.256337
> 1.310227
> C 15 6.338709 4.336018 3.655891 3.882327 2.207311
> 2.126854
> C 16 7.581151 5.566654 4.924898 4.960217 3.550161
> 3.525185
> O 17 8.633165 6.643285 6.034503 6.148293 4.598611
> 4.291822
> N 18 7.714290 5.721229 5.090467 4.833531 3.963600
> 4.380301
> H 19 8.647714 6.674524 6.070691 5.758502 4.964171
> 5.341029
> C 20 6.874106 4.956822 4.332976 3.849399 3.541884
> 4.371025
> N 21 7.587904 5.814400 5.265428 4.580449 4.718698
> 5.664860
> H 22 8.560849 6.786647 6.255000 5.587647 5.626355
> 6.473843
> H 23 7.231262 5.613394 5.118149 4.290743 4.861861
> 5.977818
> N 24 5.621365 3.701140 3.018681 2.535202 2.416646
> 3.498361
> C 25 5.343538 3.316798 2.552616 2.579097 1.372829
> 2.178933
> C 26 2.198160 2.363676 2.376123 2.965968 3.664959
> 4.248884
> H 27 2.776382 3.265254 3.296943 3.984880 4.406065
> 4.716532
> C 28 3.314866 2.384620 1.529913 2.204812 2.533799
> 3.109210
> H 29 4.118122 3.317449 2.466130 3.172955 3.044774
> 3.191575
> H 30 3.869588 2.869598 1.744034 1.819671 2.790473
> 3.639972
> O 31 2.664555 3.100779 3.022511 3.121946 4.478727
> 5.323793
> H 32 3.601643 3.915717 3.566346 3.584044 4.947546
> 5.743669
> 1
> 0
> H 13 N 14 C 15 C 16 O 17
> N 18
>
> ------------------------------------------------------------------------------
>
> H 13 0.000000
> N 14 2.132384 0.000000
> C 15 3.183748 1.389999 0.000000
> C 16 4.556414 2.550907 1.419695 0.000000
> O 17 5.222557 3.093513 2.391356 1.230610 0.000000
> N 18 5.458836 3.687143 2.329153 1.399627 2.277257
> 0.000000
> H 19 6.414782 4.552249 3.246395 2.060920 2.477761
> 1.000576
> C 20 5.423246 4.079423 2.720549 2.467791 3.563342
> 1.379652
> N 21 6.697353 5.420114 4.057704 3.635386 4.581003
> 2.307532
> H 22 7.530618 6.080734 4.692116 3.989581 4.727962
> 2.589986
> H 23 6.949382 5.941255 4.645208 4.459167 5.488697
> 3.215805
> N 24 4.471482 3.590576 2.459896 2.918311 4.144102
> 2.385438
> C 25 3.203893 2.264559 1.370310 2.408059 3.581697
> 2.603873
> C 26 3.894713 5.544403 5.864328 7.211909 8.252905
> 7.463767
> H 27 4.130054 6.024425 6.544500 7.935052 8.902684
> 8.315991
> C 28 2.913222 4.354018 4.653573 5.995392 7.012705
> 6.314762
> H 29 2.742958 4.393719 4.937433 6.295942 7.197571
> 6.788655
> H 30 3.690729 4.745617 4.778522 5.998956 7.078974
> 6.120605
> O 31 5.135693 6.565663 6.657271 7.909519 9.031241
> 7.936752
> H 32 5.527953 6.967952 7.077458 8.316515 9.423463
> 8.345508
> 0
> H 19 C 20 N 21 H 22 H 23
> N 24
>
> ------------------------------------------------------------------------------
>
> H 19 0.000000
> C 20 2.043456 0.000000
> N 21 2.449328 1.340691 0.000000
> H 22 2.315444 2.108614 1.010134 0.000000
> H 23 3.453965 2.006962 1.009846 1.717434 0.000000
> N 24 3.257328 1.330161 2.320197 3.271512 2.481451
> 0.000000
> C 25 3.603046 2.232690 3.493826 4.340238 3.815440
> 1.360340
> C 26 8.446115 6.680654 7.515089 8.520872 7.218069
> 5.353615
> H 27 9.309864 7.625021 8.520716 9.521008 8.264070
> 6.309893
> C 28 7.299684 5.643185 6.584787 7.568071 6.419867
> 4.358146
> H 29 7.768525 6.280793 7.303924 8.255440 7.228201
> 5.067762
> H 30 7.064913 5.312646 6.113744 7.094448 5.860634
> 4.053904
> O 31 8.875737 6.964069 7.586353 8.592483 7.118497
> 5.652159
> H 32 9.273624 7.381425 7.982500 8.977125 7.508068
> 6.095060
> 1
> 0
> C 25 C 26 H 27 C 28 H 29
> H 30
>
> ------------------------------------------------------------------------------
>
> C 25 0.000000
> C 26 4.899536 0.000000
> H 27 5.719604 1.090083 0.000000
> C 28 3.762169 1.529800 2.154441 0.000000
> H 29 4.289226 2.154461 2.258482 1.089934 0.000000
> H 30 3.739724 2.154462 2.894734 1.089760 1.779423
> 0.000000
> O 31 5.517233 1.420155 2.073502 2.378389 3.084228
> 2.342773
> H 32 5.965055 2.022249 2.375095 2.654240 3.120385
> 2.407829
> 0
> O 31 H 32
> ------------------------------
> O 31 0.000000
> H 32 0.960209 0.000000
> CYCLE: 1 TIME: 0.3 TIME LEFT: 3599.5 GRAD.:316.663 HEAT:-57.24264
> CYCLE: 2 TIME: 0.2 TIME LEFT: 3599.3 GRAD.:373.870 HEAT:-61.11452
> CYCLE: 3 TIME: 0.1 TIME LEFT: 3599.3 GRAD.:350.575 HEAT:-62.73094
> CYCLE: 4 TIME: 0.2 TIME LEFT: 3599.0 GRAD.:406.336 HEAT:-72.28105
> CYCLE: 5 TIME: 0.1 TIME LEFT: 3599.0 GRAD.:370.319 HEAT:-73.22361
> CYCLE: 6 TIME: 0.2 TIME LEFT: 3598.8 GRAD.:133.942 HEAT:-75.98350
> CYCLE: 7 TIME: 0.1 TIME LEFT: 3598.7 GRAD.: 97.023 HEAT:-76.70549
> CYCLE: 8 TIME: 0.2 TIME LEFT: 3598.5 GRAD.: 63.559 HEAT:-77.70432
> CYCLE: 9 TIME: 0.1 TIME LEFT: 3598.4 GRAD.: 66.277 HEAT:-78.34151
> CYCLE: 10 TIME: 0.2 TIME LEFT: 3598.2 GRAD.: 86.535 HEAT:-79.64853
> CYCLE: 11 TIME: 0.2 TIME LEFT: 3598.0 GRAD.: 84.361 HEAT:-80.14912
> CYCLE: 12 TIME: 0.2 TIME LEFT: 3597.8 GRAD.:100.907
> HEAT:-80.29683
> CYCLE: 13 TIME: 0.2 TIME LEFT: 3597.7 GRAD.:106.462 HEAT:-80.50473
> CYCLE: 14 TIME: 0.2 TIME LEFT: 3597.5 GRAD.: 88.719 HEAT:-80.75461
> CYCLE: 15 TIME: 0.1 TIME LEFT: 3597.4 GRAD.: 66.306 HEAT:-80.89671
> CYCLE: 16 TIME: 0.2 TIME LEFT: 3597.2 GRAD.: 58.719 HEAT:-81.31301
> 0TEST ON X SATISFIED
> HOWEVER, A COMPONENT OF GRADIENT IS LARGER THAN 0.10
>
> CYCLE: 17 TIME: 0.1 TIME LEFT: 3597.2 GRAD.: 59.008 HEAT:-81.32671
> CYCLE: 18 TIME: 0.2 TIME LEFT: 3596.9 GRAD.: 52.349 HEAT:-81.70188
> CYCLE: 19 TIME: 0.2 TIME LEFT: 3596.8 GRAD.: 33.008 HEAT:-81.88593
> CYCLE: 20 TIME: 0.1 TIME LEFT: 3596.7 GRAD.: 27.248 HEAT:-81.95138
> CYCLE: 21 TIME: 0.2 TIME LEFT: 3596.4 GRAD.: 34.463 HEAT:-82.21756
> CYCLE: 22 TIME: 0.1 TIME LEFT: 3596.3 GRAD.: 33.912 HEAT:-82.22881
> CYCLE: 23 TIME: 0.2 TIME LEFT: 3596.1 GRAD.: 22.517 HEAT:-82.42772
> CYCLE: 24 TIME: 0.1 TIME LEFT: 3596.0 GRAD.: 21.215 HEAT:-82.43927
> CYCLE: 25 TIME: 0.2 TIME LEFT: 3595.8 GRAD.: 15.506 HEAT:-82.57639
> 0TEST ON X SATISFIED
> HOWEVER, A COMPONENT OF GRADIENT IS LARGER THAN 0.10
>
> CYCLE: 26 TIME: 0.1 TIME LEFT: 3595.7 GRAD.: 15.129 HEAT:-82.58114
> CYCLE: 27 TIME: 0.3 TIME LEFT: 3595.4 GRAD.: 21.441 HEAT:-82.58839
> 0TEST ON X SATISFIED
> HOWEVER, A COMPONENT OF GRADIENT IS LARGER THAN 0.10
>
> CYCLE: 28 TIME: 0.1 TIME LEFT: 3595.3 GRAD.: 20.116 HEAT:-82.59060
> CYCLE: 29 TIME: 0.2 TIME LEFT: 3595.1 GRAD.: 20.398 HEAT:-82.59798
> CYCLE: 30 TIME: 0.2 TIME LEFT: 3594.9 GRAD.: 25.249 HEAT:-82.60718
> CYCLE: 31 TIME: 0.2 TIME LEFT: 3594.7 GRAD.: 28.399 HEAT:-82.61996
> CYCLE: 32 TIME: 0.2 TIME LEFT: 3594.6 GRAD.: 17.864 HEAT:-82.63648
> CYCLE: 33 TIME: 0.2 TIME LEFT: 3594.4 GRAD.: 17.140 HEAT:-82.65422
> CYCLE: 34 TIME: 0.2 TIME LEFT: 3594.2 GRAD.: 12.469 HEAT:-82.68026
> 0TEST ON X SATISFIED
> HOWEVER, A COMPONENT OF GRADIENT IS LARGER THAN 0.10
>
> CYCLE: 35 TIME: 0.1 TIME LEFT: 3594.1 GRAD.: 12.037 HEAT:-82.68366
> CYCLE: 36 TIME: 0.2 TIME LEFT: 3593.9 GRAD.: 15.773 HEAT:-82.71233
> 0TEST ON X SATISFIED
> HOWEVER, A COMPONENT OF GRADIENT IS LARGER THAN 0.10
>
> THERE HAVE BEEN 3 ATTEMPTS TO REDUCE THE GRADIENT.
> DURING THESE ATTEMPTS THE ENERGY DROPPED BY LESS THAN 0.3000
> KCAL/MOLE
> FURTHER CALCULATION IS NOT JUSTIFIED AT THIS POINT.
>
>
> ALL CONVERGERS ARE NOW FORCED ON
> SHIFT=10, PULAY ON, CAMP-KING ON
> AND ITERATION COUNTER RESET
>
>
>
>
> """""""""""""UNABLE TO ACHIEVE SELF-CONSISTENCE
>
>
>
> DELTAE= NAN DELTAP= NAN
>
>
>
>
>
> -------------------------------------------------------------------------------
>
> AM1 MMOK GEO-OK CHARGE=0
> remark line goes here
>
>
>
> A FAILURE HAS OCCURRED, TREAT RESULTS WITH CAUTION!!
> ++++----**** FAILED TO ACHIEVE SCF. ****----++++
>
>
> AM1 CALCULATION
> VERSION 5.010
> 9-Feb-04
>
>
> FOR SOME REASON THE SCF CALCULATION FAILED.
> THE RESULTS WOULD BE MEANINGLESS, SO WILL NOT BE PRINTED.
> TRY TO FIND THE REASON FOR THE FAILURE BY USING "PL".
> CHECK YOUR GEOMETRY AND ALSO TRY USING SHIFT OR PULAY.
>
> ATOM CHEMICAL BOND LENGTH BOND ANGLE TWIST ANGLE
> NUMBER SYMBOL (ANGSTROMS) (DEGREES) (DEGREES)
> (I) NA:I NB:NA:I NC:NB:NA:I NA
> NB NC
>
> 1 H
> 2 O 0.96446 * 1
> 3 C 1.41914 * 106.62490 * 2 1
> 4 H 1.12302 * 110.07806 * 57.87297 * 3
> 2 1
> 5 H 1.12314 * 109.40091 * 297.13667 * 3
> 2 1
> 6 C 1.52754 * 109.47041 * 177.85204 * 3
> 2 1
> 7 H 1.12618 * 109.18502 * 156.73428 * 6
> 3 2
> 8 O 1.43111 * 110.89091 * 272.08471 * 6
> 3 2
> 9 C 1.43935 * 111.84614 * 108.97363 * 8
> 6 3
> 10 H 1.13141 * 104.85952 * 126.04434 * 9
> 8 6
> 11 N 1.44484 * 110.43292 * 241.95546 * 9
> 8 6
> 12 C 1.41945 * 127.93475 * 69.92530 * 11
> 9 8
> 13 H 1.09921 * 120.57298 * 3.63582 * 12
> 11 9
> 14 N 1.34338 * 113.52278 * 183.58483 * 12
> 11 9
> 15 C 1.39887 * 104.63624 * 1.28719 * 14
> 12 11
> 16 C 1.44904 * 129.84272 * 180.17303 * 15
> 14 12
> 17 O 1.23818 * 129.20255 * 0.18826 * 16
> 15 14
> 18 N 1.42204 * 112.90281 * 180.03754 * 16
> 15 14
> 19 H 0.99780 * 116.27668 * 182.92594 * 18
> 16 15
> 20 C 1.40729 * 123.99566 * 359.92462 * 18
> 16 15
> 21 N 1.41513 * 117.51896 * 184.37320 * 20
> 18 16
> 22 H 0.99614 * 115.07538 * 320.82530 * 21
> 20 18
> 23 H 0.99833 * 114.26203 * 186.44393 * 21
> 20 18
> 24 N 1.35603 * 123.80478 * 0.69728 * 20
> 18 16
> 25 C 1.38373 * 114.34721 * -1.20406 * 24
> 20 18
> 26 C 1.54455 * 113.33165 * 32.38328 * 6
> 3 2
> 27 H 1.12214 * 111.42845 * 14.96621 * 26
> 6 3
> 28 C 1.53191 * 105.56070 * 254.41860 * 26
> 6 3
> 29 H 1.11917 * 109.57468 * 107.73993 * 28
> 26 6
> 30 H 1.11300 * 111.60341 * 228.74673 * 28
> 26 6
> 31 O 1.41976 * 106.60242 * 134.84610 * 26
> 6 3
> 32 H 0.96454 * 106.88060 * 181.48869 * 31
> 26 6
>
>
>
> Does anyone have an idea how to get this going?
>
> Thanks a lot again,
>
> Carsten
>
>
> --
> Carsten Detering
> University of Washington
> Department of Chemistry
> Box 351700
> Seattle, WA 98195-1700
> Fon 206.543.5081
> Fax 206.685.8665
>
>
> -----------------------------------------------------------------------
> The AMBER Mail Reflector
> To post, send mail to amber.scripps.edu
> To unsubscribe, send "unsubscribe amber" to majordomo.scripps.edu
>
>
>
> -----------------------------------------------------------------------
> The AMBER Mail Reflector
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>
--
Carsten Detering
University of Washington
Department of Chemistry
Box 351700
Seattle, WA 98195-1700
Fon 206.543.5081
Fax 206.685.8665
-----------------------------------------------------------------------
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Received on Mon Feb 09 2004 - 22:53:00 PST
