From: CHINDEA Vlad (vchindea_at_hotmail.com)
Date: Fri Feb 20 2009 - 19:28:28 CST
Hi Peter
I have tried as suggested but except for the fact that IMPR, CMAP and IC warnings are missing now, everything else is the same. When I try to do the same with a pgn script in TKCon I get a different kind of messages:
"
reading coordinates from pdb file xxx for segment Y
no residue of segment Y
Warning: Failed to set the coordinates for atom OH
no residue of segment Y
.
"
and so on for every atom in the molecule.
Could this be related to the fact that in the PDB I have blank residue name, residue ID, segment name and line number columns ?
I have attached the PDB for your reference.
Kind regards and all the best
Vlad
> Date: Thu, 19 Feb 2009 19:52:52 -0600
> From: petefred_at_ks.uiuc.edu
> To: vchindea_at_hotmail.com
> CC: namd-l_at_ks.uiuc.edu
> Subject: Re: namd-l: Autopsf error with a modified top file
>
> Hi Vlad,
> your topology file actually includes *empty* IMPR, CMAP, and IC
> statements, which is syntatically invalid. Try deleting them and see if
> things work.
> Best,
> Peter
>
>
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