Re: Warnings of psfgen

From: Neelanjana Sengupta (senguptan_at_gmail.com)
Date: Wed Oct 25 2006 - 11:30:56 CDT

Do these atoms exist in your pdb files? Are they rightly accounted for in
your topology (bonds, etc)? The error can only arise from these 2 sources.

On 10/25/06, Vishal Kopardé <vnk_sim_at_yahoo.co.uk> wrote:
>
> Hi All,
> During the making of the .psf file using psfgen I got these
> "warnings", what do they mean and whats their consequence:
> reading coordinates from pdb file frag7.pdb for segment I7
> Warning: failed to set coordinate for atom O ASN:21 I7
> Warning: failed to set coordinate for atom OXT ASN:21 I7
> I got these warnings consistently for the last two atoms in
> each protein fragment.
> Regards,
> Vishal
> p.s. complete psfgen output attached.
>
>
>

-- 
****************************************
Neelanjana Sengupta, PhD student
Dept. of Chemistry
Univ. of California-Irvine
Irvine, CA 92697
USA
Phone: 1-949-824 9921
email: sengupta_at_uci.edu
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