Dear Francois and all the people working with RED,
Looking at bug no.1 (line 132) I realised that is still wrong. I
changed it with the following line:
if(/\s+\d+\s+\d+\s+(\s|-|-\d+|\d+)\.\d+\s+(\s|-|-\d+|\d+)\.\d+\s+(\s|-|-\d+|\d+)\.\d+/){
Now RED seems to work.
This is because the g94 output looks like this: (you have to take into
account also the coordinates like ".8000"
Standard orientation:
----------------------------------------------------------
Center Atomic Coordinates (Angstroms)
Number Number X Y Z
----------------------------------------------------------
1 6 2.711048 -1.607816 -.006683
2 7 1.910458 -.402967 -.000700
3 6 2.348808 .899093 .004692
4 1 3.395457 1.127144 .003826
5 7 1.401208 1.758507 .010039
6 6 .252796 1.002029 .009085
7 6 -1.129017 1.392725 .001328
8 8 -1.642399 2.470399 -.007443
9 7 -1.949408 .238057 -.002828
10 1 -2.924592 .434334 -.080589
11 6 -1.522246 -1.051570 -.005384
12 7 -2.493872 -2.007016 -.060944
13 1 -3.368088 -1.807682 .372700
14 1 -2.156307 -2.930567 .100149
15 7 -.281898 -1.396931 .006220
16 6 .559650 -.331964 .001433
17 1 3.754820 -1.327943 -.028959
18 1 2.485920 -2.206459 -.878693
19 1 2.520330 -2.194563 .881768
----------------------------------------------------------
Best wishes
vlad
--
Vlad Cojocaru
Max Planck Institute for Biophysical Chemistry
Department: 060
Am Fassberg 11, 37077 Goettingen, Germany
tel: ++49-551-201.1327
e-mail: Vlad.Cojocaru.mpi-bpc.mpg.de
home tel: ++49-551-9963204
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Received on Fri Aug 13 2004 - 13:53:00 PDT
