Le Mercredi 27 Février 2002 16:28, samantha hughes a écrit :
> Hi All,
Not sure if it is the mail formatter in cause, but you should have for the
first line :
0 0 2
and not :
0 0 2
This is in fortran, so all you input file must be exactly how it should, for
example for this first line, I5 for example (an 5-long integer or may be
space (1X, and a 4-long integer).
It may be the same in the rest of youy molecule. Avoid tabulations.
Stef
> Thanks for any help,
> Samantha
>
> >>------------------------------------------------
>
> 0 0 2
>
> Cholesterol
> cho.res
> CHO INT 0
> CHANGE OMIT DU BEG
> 0.0
> 1 DUMM DU M 0.000 00.000 0.000
> 2 DUMM DU M 0.000 00.000 0.000
> 3 DUMM DU M 0.000 00.000 0.000
> 4 O1 OH M 3.489 13.841 5.662
> 5 H29 HO E 2.608 13.773 6.129
> 6 C3 CT M 3.983 12.509 5.362
> 7 H34 H1 E 3.329 12.036 4.772
> 8 C2 CT M 5.282 12.557 4.672
> 9 H32 HC E 5.171 13.065 3.818
> 10 H33 HC E 5.938 13.032 5.259
> 11 C1 CT M 5.789 11.170 4.371
> 12 H30 HC E 6.693 11.230 3.948
> 13 H31 HC E 5.158 10.712 3.745
> 14 C10 CT M 5.930 10.261 5.621
> 15 C19 CT 3 7.059 10.802 6.558
> 16 H55 HC E 7.927 10.813 6.062
> 17 H56 HC E 7.141 10.209 7.359
> 18 H57 HC E 6.832 11.730 6.853
> 19 C9 CT M 6.256 8.806 5.169
> 20 H41 HC E 5.564 8.708 4.454
> 21 C11 CT M 7.635 8.646 4.518
> 22 H42 HC E 8.343 8.942 5.159
> 23 H43 HC E 7.680 9.205 3.690
> 24 C12 CT M 7.990 7.202 4.135
> 25 H44 HC E 8.940 7.163 3.825
> 26 H45 HC E 7.387 6.894 3.399
> 27 C13 CT M 7.818 6.230 5.313
> 28 C18 CT 3 8.839 6.546 6.384
> 29 H52 HC E 9.760 6.450 6.006
> 30 H53 HC E 8.726 5.913 7.150
> 31 H54 HC E 8.707 7.484 6.705
> 32 C17 CT M 7.779 4.723 4.956
> 33 H51 HC E 7.202 4.711 4.140
> 34 C20 CT M 9.134 3.952 4.701
> 35 H58 HC E 9.656 3.903 5.553
> 36 C21 CT 3 9.950 4.638 3.641
> 37 H59 HC E 10.793 4.123 3.483
> 38 H60 HC E 10.177 5.564 3.942
> 39 H61 HC E 9.424 4.684 2.792
> 40 C22 CT M 8.835 2.499 4.309
> 41 H62 HC E 8.325 2.483 3.449
> 42 H63 HC E 8.291 2.065 5.027
> 43 C23 CT M 10.067 1.643 4.130
> 44 H64 HC E 10.610 1.660 4.970
> 45 H65 HC E 10.614 1.999 3.373
> 46 C24 CT M 9.657 0.183 3.771
> 47 H66 HC E 8.871 0.199 3.153
> 48 H67 HC E 9.413 -0.310 4.606
> 49 C25 CT M 10.674 -0.750 3.095
> 50 H68 HC E 10.875 -0.414 2.175
> 51 C26 CT 3 11.736 -0.708 4.028
> 52 H69 HC E 12.042 0.237 4.143
> 53 H70 HC E 12.496 -1.266 3.694
> 54 H71 HC E 11.422 -1.066 4.907
> 55 C27 CT M 9.992 -2.164 2.682
> 56 H72 HC E 10.650 -2.715 2.169
> 57 H73 HC E 9.187 -1.993 2.114
> 58 H74 HC E 9.718 -2.656 3.508
> 59 C16 CT 3 7.024 4.085 6.126
> 60 H49 HC E 6.444 3.354 5.766
> 61 H50 HC E 7.628 3.714 6.832
> 62 C15 CT 3 6.124 5.210 6.745
> 63 H47 HC E 5.156 4.960 6.725
> 64 H48 HC E 6.381 5.473 7.675
> 65 C14 CT B 6.366 6.380 5.801
> 66 H46 HC E 5.828 6.152 4.990
> 67 C8 CT B 5.992 7.778 6.284
> 68 H40 HC E 6.557 8.023 7.072
> 69 C7 CT 3 4.509 7.830 6.681
> 70 H38 HC E 3.982 7.351 5.979
> 71 H39 HC E 4.405 7.357 7.556
> 72 C6 CM B 4.005 9.244 6.810
> 73 H37 HC E 3.122 9.339 7.269
> 74 C5 CB S 4.636 10.311 6.371
> 75 C4 CT B 4.084 11.694 6.666
> 76 H35 HC E 3.172 11.578 7.059
> 77 H36 HC E 4.668 12.178 7.318
>
>
> LOOP
> C3 C4
> C8 C9
> C13 C14
> C5 C10
>
> DONE
> STOP
>
> >>--------------------------------------------
>
> -------------------------------------------------------
> Samantha Hughes
> Department of Chemistry
> Imperial College of Science, Technology and Medicine
> Exhibition Road
> London
> SW7 2AY
> -------------------------------------------------------
--
*~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~*
Teletchéa Stéphane - CNRS UMR 8601
Lab. de chimie et biochimie pharmacologiques et toxicologiques
45 rue des Saints-Peres 75270 Paris cedex 06
tel : (33) - 1 42 86 20 86 - fax : (33) - 1 42 86 83 87
mél : steletch_at_biomedicale.univ-paris5.fr
*~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~*
Received on Thu Feb 28 2002 - 01:48:16 PST
