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On 14/11/2010 8:13 PM, hengame fallah wrote:
<blockquote
cite="mid:AANLkTinRJJAbHmoOaV-+cyRz94czS_EfKaa8DvjjtF-P@mail.gmail.com"
type="cite"><br>
<br>
I read about .hdb file and then i editted my .hdb file:<br>
<br>
...<br>
<span style="background-color: rgb(255, 204, 204);">BOC <span
style="background-color: rgb(204, 204, 255);"> 9 </span>
</span><br style="background-color: rgb(255, 204, 204);">
</blockquote>
<br>
Then you'll know from your reading what this number should be :-)
It's the number of types of hydrogen atoms that might be added. For
each of them, there's one line below. You needed to have left this
on 8. Because you've changed it to 9, pdb2gmx tries to make sense of
a ninth line, which is "CYS2 3" and gives you the error you saw.<br>
<br>
Mark<br>
<br>
<blockquote
cite="mid:AANLkTinRJJAbHmoOaV-+cyRz94czS_EfKaa8DvjjtF-P@mail.gmail.com"
type="cite">
<span style="background-color: rgb(255, 204, 204);">1 1 H
N -C CA</span><br style="background-color:
rgb(255, 204, 204);">
<span style="background-color: rgb(255, 204, 204);">2 6 HA
CA N CB </span><br style="background-color:
rgb(255, 204, 204);">
<span style="background-color: rgb(255, 204, 204);"><span
style="background-color: rgb(204, 204, 255);">1</span> 5
HB CB CA CG1 CG2</span><br
style="background-color: rgb(255, 204, 204);">
<span style="background-color: rgb(255, 204, 204);">1 1
HD1 CD1 CG1 CE1</span><br style="background-color:
rgb(255, 204, 204);">
<span style="background-color: rgb(255, 204, 204);">1 1
HD2 CD2 CG1 CE2</span><br style="background-color:
rgb(255, 204, 204);">
<span style="background-color: rgb(255, 204, 204);">1 1
HE1 CE1 CD1 CZ</span><br style="background-color:
rgb(255, 204, 204);">
<span style="background-color: rgb(255, 204, 204);">1 1
HE2 CE2 CD2 CZ</span><br style="background-color:
rgb(255, 204, 204);">
<span style="background-color: rgb(255, 204, 204);">2 6 HG
CG2 CB C </span><br>
CYS2 3 <br>
1 1 H N -C CA<br>
1 5 HA CA N C CB<br>
2 6 HB CB SG CA<br>
...<br>
PHE 8 <br>
1 1 H N -C CA<br>
1 5 HA CA N C CB<br>
2 6 HB CB CG CA<br>
1 1 HD1 CD1 CG CE1<br>
1 1 HD2 CD2 CG CE2<br>
1 1 HE1 CE1 CD1 CZ<br>
1 1 HE2 CE2 CD2 CZ<br>
1 1 HZ CZ CE1 CE2<br>
...<br>
<br>
but i got this error:<br>
<br>
...<br>
There are 1 chains and 0 blocks of water and 3 residues with 63
atoms<br>
<br>
chain #res #atoms<br>
1 ' ' 3 63 <br>
<br>
All occupancy fields zero. This is probably not an X-Ray structure<br>
Opening library file /usr/share/gromacs/top/ffoplsaa.atp<br>
Atomtype 1<br>
Reading residue database... (ffoplsaa)<br>
Opening library file /usr/share/gromacs/top/ffoplsaa.rtp<br>
Residue 57<br>
Sorting it all out...<br>
Opening library file /usr/share/gromacs/top/ffoplsaa.hdb<br>
<br>
-------------------------------------------------------<br>
Program pdb2gmx, VERSION 4.0.7<br>
Source code file: ../../../../src/kernel/h_db.c, line: 87<br>
<br>
Fatal error:<br>
<span style="background-color: rgb(255, 204, 255);">wrong format
in input file ffoplsaa.hdb on line</span><br
style="background-color: rgb(255, 204, 255);">
<span style="background-color: rgb(255, 204, 255);">CYS2 3 </span><br>
</blockquote>
<br>
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