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Date: Fri, 11 Apr 2003 09:23:06 -0300 (BSC)
From: andre mauricio de oliveira <amolive&$at$&dedalus.lcc.ufmg.br>
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To: Sergio Manzetti <sergio;at;proinformatix.com>
cc: chemistry \\at// ccl.net
Subject: Re: CCL:MOPAC format from mol file
In-Reply-To: <00f801c2ff89$58bb5670$a259f081&$at$&uio.no>
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dear Dr Manzetti,

You should replace `KEYWORDS GO HERE`  for the suitable keywords needed
for your calculus (see keywords list in MOPAC manual).

Regards.



On Thu, 10 Apr 2003, Sergio Manzetti wrote:

> Hi, I try to generate a MOPAC calculation of NADP, but when I try with the input file it says unrecognized keyword, or atom ill defined...below is the MOPAC input for NADP, can anyone see something missing? Thanks.
>
> Sergio
>
> KEYWORDS GO HERE
> C 0.0000000 0 0.000000 0 0.000000 0 0 0 0 0.0000
> C 1.4909987 1 0.000000 0 0.000000 0 1 0 0 0.0000
> C 1.4589154 1 120.833751 1 0.000000 0 1 2 0 0.0000
> C 1.5952887 1 104.179711 1 -123.629997 1 1 2 3 0.0000
> C 1.4327690 1 118.649162 1 -177.109970 1 4 1 2 0.0000
> C 1.4961080 1 107.216845 1 -161.441326 1 5 4 1 0.0000
> C 1.4141955 1 113.692259 1 -69.678566 1 6 5 4 0.0000
> C 1.4861497 1 114.497941 1 51.716667 1 6 5 4 0.0000
> C 1.4452941 1 111.437239 1 74.248685 1 8 6 5 0.0000
> C 1.5054733 1 103.365827 1 -166.496868 1 8 6 5 0.0000
> C 1.4574546 1 111.809306 1 -86.763311 1 10 8 6 0.0000
> C 1.4501824 1 106.004635 1 161.480085 1 7 6 5 0.0000
> C 1.4742222 1 107.653685 1 -139.809374 1 12 7 6 0.0000
> C 1.3833969 1 128.944472 1 66.940975 1 13 12 7 0.0000
> C 1.2992633 1 112.520808 1 178.715024 1 14 13 12 0.0000
> C 1.3880497 1 104.385214 1 -0.091869 1 15 14 13 0.0000
> C 1.4212055 1 132.803663 1 -178.929926 1 16 15 14 0.0000
> C 1.3238100 1 121.797140 1 0.190214 1 17 16 15 0.0000
> C 1.3672524 1 118.021273 1 -179.725459 1 17 16 15 0.0000
> C 1.3491634 1 120.848602 1 -0.066268 1 19 17 16 0.0000
> C 1.3502274 1 125.054262 1 -0.679602 1 20 19 17 0.0000
> C 1.3539457 1 111.183849 1 0.730735 1 16 15 14 0.0000
> O 1.5778419 1 110.549256 1 126.272978 1 1 2 3 0.0000
> N 1.5977684 1 134.654605 1 -121.941769 1 23 1 2 0.0000
> N 1.4758096 1 110.162467 1 -56.814322 1 24 23 1 0.0000
> N 1.5009081 1 105.285562 1 72.156186 1 24 23 1 0.0000
> N 1.5660166 1 104.006219 1 -178.870480 1 24 23 1 0.0000
> N 1.4258156 1 118.281226 1 69.379294 1 27 24 23 0.0000
> N 1.5245626 1 111.272573 1 175.371156 1 28 27 24 0.0000
> N 1.4342420 1 110.854111 1 -60.335961 1 29 28 27 0.0000
> N 1.5326307 1 114.247710 1 57.889983 1 29 28 27 0.0000
> N 1.4234219 1 112.607565 1 144.895209 1 31 29 28 0.0000
> N 1.5163852 1 105.507122 1 -95.103814 1 31 29 28 0.0000
> N 1.4066321 1 113.843089 1 -150.480848 1 33 31 29 0.0000
> N 1.4146388 1 111.185567 1 114.063306 1 30 29 28 0.0000
> N 1.4537538 1 111.078782 1 -139.680558 1 35 30 29 0.0000
> N 1.4161479 1 118.169858 1 79.144271 1 36 35 30 0.0000
> N 1.4306551 1 116.150232 1 -179.373873 1 37 36 35 0.0000
> N 1.4574762 1 121.740928 1 -178.042998 1 38 37 36 0.0000
> N 1.2482388 1 120.855729 1 167.276205 1 39 38 37 0.0000
> N 1.3598312 1 121.250981 1 -10.757352 1 39 38 37 0.0000
> N 1.4154049 1 118.632746 1 0.854415 1 38 37 36 0.0000
> N 1.3635670 1 123.585731 1 -1.005756 1 42 38 37 0.0000
> N 1.3617566 1 118.413749 1 0.448534 1 43 42 38 0.0000
> C 1.6104652 1 123.853336 1 -145.123171 1 11 10 8 0.0000
> C 1.5048751 1 109.327762 1 -91.096377 1 45 11 10 0.0000
> C 1.5109020 1 102.991438 1 29.325753 1 45 11 10 0.0000
> C 1.4871210 1 100.481918 1 147.314143 1 45 11 10 0.0000
>
>

Andre Mauricio de Oliveira

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Laboratorio de QSAR e Modelagem Molecular
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