<!DOCTYPE html PUBLIC "-//W3C//DTD HTML 4.01 Transitional//EN">
<html>
<head>
<title></title>
</head>
<body>
<blockquote>
<div class="moz-text-html" lang="x-western"> hello david,<br>
I am attaching the rtp file for my LINKER (LIN)along
with this mail.<br>
<br>
<big>H</big>
O<br>
<big> | </big>
||<br>
-CA-C(<big>-<font
face="Helvetica, Arial, sans-serif">N-CA-CB-N1</font></big>)-C-CA-<br>
|| <big> |</big><br>
O <big> H1<br>
<br>
The linker section (-NH-CH2-CH2-NH-) attached to the carbonly group of
two adjacent amino acids is as shown above.<br>
<br>
Here CA and CB within my linker (shown in bold) atoms are of atom type
CH2.<br>
<br>
The rtp file for this linker was developed by checking the
corresponding "atom types" from the database topology file of gromacs.<br>
<br>
rtp file:<br>
</big>[ LIN ]<br>
[ atoms ]<br>
N N -0.28000 0<br>
H H 0.28000 0<br>
CA CH2 0.00000 1<br>
CB CH2 0.00000 2<br>
N1 N -0.28000 3<br>
H1 H 0.28000 3<br>
[ bonds ]<br>
N H gb_2<br>
N CA gb_20<br>
CA CB gb_26<br>
CB N1 gb_20<br>
N1 H1 gb_2<br>
N1 +C gb_9<br>
[ angles ]<br>
; ai aj ak gromos type<br>
-C N H ga_31<br>
-C N CA ga_30<br>
H N CA ga_17<br>
N CA CB ga_12<br>
CA CB N1 ga_12<br>
CB N1 H1 ga_17<br>
CB N1 +C ga_30<br>
H1 N1 +C ga_31<br>
[ impropers ]<br>
; ai aj ak al gromos type<br>
N -C CA H gi_1<br>
N1 CB +C H1 gi_1<br>
[ dihedrals ]<br>
; ai aj ak al gromos type<br>
-CA -C N CA gd_4<br>
-C N CA CB gd_19<br>
N CA CB N1 gd_17<br>
CA CB N1 H1 gd_19<br>
CA CB N1 +C gd_19<br>
<br>
But as i have mentioned before,pdb2gmx program does not read my LIN
molecule.<br>
<br>
Please suggest something.<br>
Thanking you,<br>
Alok Jain<br>
<br>
<big><br>
</big><br>
<br>
<br>
David wrote:<br>
<blockquote type="cite" cite="mid1109178131.5543.2.camel@studio.bibu">
<pre wrap="">On Wed, 2005-02-23 at 22:26 +0530, Alok wrote:
</pre>
<blockquote type="cite">
<pre wrap="">Hello David,
I include my linker molecule (defined as LIN )in
the rtf and hdb files. i also add this LIN in aminoacids.dat file
because i want to consider this linker as a part of protein. I also
increase the total count in aminoacids.dat file by one.
but pdb2gmx program does not reconize my linker lolecule (LIN)
i encounter follwing fatal error..
</pre>
</blockquote>
<pre wrap=""><!---->
rtp file.
</pre>
<blockquote type="cite">
<pre wrap="">Fatal error: Residue 'LIN' not found in residue topology database
i also check the pdb2gmx.log file (flag -debug) in which it is not
reading my linker molecule.
part of the ouput from the log file generated by pdb2gmx which shows the
molecules read by the program from the rtf file is as :
80 AR 1 0 0 0 0 0
81 SO42- 5 4 6 0 0 0
82 ZN2+ 1 0 0 0 0 0
83 NA+ 1 0 0 0 0 0
84 CL- 1 0 0 0 0 0
85 CA2+ 1 0 0 0 0 0
86 MG2+ 1 0 0 0 0 0
87 CU1+ 1 0 0 0 0 0
88 CU2+ 1 0 0 0 0 0
89 H2O 3 3 0 0 0 0
90 HOH 3 3 0 0 0 0
91 HO4 4 3 0 0 0 0
92 H2OE 3 3 0 0 0 0
93 CHCL3 5 9 0 0 0 0
94 DMSO 4 6 0 0 0 0
95 CH3OH 3 3 0 0 0 0
96 CCL4 5 9 0 0 0 0
Here in this output i do not find my LIN molecule which is defined after
CCL4 in the rtf file.
Am i going wrong somewhere?? Please suggest.
Thanking you,
Alok Jain
David wrote:
</pre>
<blockquote type="cite">
<pre wrap="">On Wed, 2005-02-23 at 11:52 +0530, Alok wrote:
</pre>
<blockquote type="cite">
<pre wrap="">hello David,
Thank you for your reply.So we will include our
linker section molecule in the rtf and hdb files.But we are still not
sure of the parameters we are to take for the linker molecule.Should I
directly take the parameters mentioned in the ' itp file ' generated by
the PRODRG server ??????
The linker section forms a covalent bond with
the peptide.The carbonyl group at both ends of the peptide
(XXX-NH-CH2-CH2-NH-XXX) forms a covalent bond with the amino group at
the ends of the linker section.
</pre>
</blockquote>
<pre wrap="">It depends on your force field.
</pre>
</blockquote>
<pre wrap="">_______________________________________________
gmx-users mailing list
<a class="moz-txt-link-abbreviated" href="mailto:gmx-users@gromacs.org">gmx-users@gromacs.org</a>
<a class="moz-txt-link-freetext"
href="http://www.gromacs.org/mailman/listinfo/gmx-users">http://www.gromacs.org/mailman/listinfo/gmx-users</a>
Please don't post (un)subscribe requests to the list. Use the
www interface or send it to <a class="moz-txt-link-abbreviated"
href="mailto:gmx-users-request@gromacs.org">gmx-users-request@gromacs.org</a>.
</pre>
</blockquote>
</blockquote>
</div>
</blockquote>
</body>
</html>