VMD-L Mailing List

From: amin_at_imtech.res.in
Date: Sun Dec 25 2016 - 07:57:03 CST

 

Dear Jonathan,

I apologise for the delayed reply. I have tried removing the heteroatoms
but it doesn't help. I still get the same errors.

I would be really thankful for further help.

Regards,

Amin.

On 2016-12-22 21:16, Lai, Jonathan wrote:

> Dear Amin,
>
> The file 4QB8 has a few heteroatoms that aren't amino acids (e.g. PO4 and H2O). Have you tried removing these heteroatoms from the pdb file prior to calculating qres? Most of the time Multiseq does not know how to process heteroatoms from different pdb files (and this leads to all sorts of errors)