[gmx-users]

[Rainer Boeckmann]

Dinesh Pinisetty wrote:

>
>
>Hi all,
>         I earnestly request any of you to please help me out in overcoming
>the following errors which I am repeatedly getting:
>
>when I am using pdb2gmx using -ignh or without using -ignh I was getting
>the following error for methane:
>Fatal error: Atom CH3 in residue ACE 1 not found in rtp entry with 3 atoms
>while sorting atoms.
>
>The following error for Glycerol:
>Fatal Error:Atom AO1 in residue NDPH 1 not found in rtp entry with 56 atoms
>while sorting atoms.
>  
>
>What function should I suppose to use to overcome these errors.
>  
>

just rename the atoms according to the respective .rtp entries.
Best,
Rainer

>Thanks a lot in advance.
>
>Yours sincerely,
>Dinesh.
>
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>  
>

-- 
__________________________________________________________
Dr. Rainer Böckmann
Computational Structural Biology - Biochemistry Department
University of Zürich
Winterthurerstrasse 190
CH-8057 Zürich, Switzerland
tel:    ++41-(0)1-63-555-93 - fax:    ++41-(0)1-63-568-62
email: rainer at bioc.unizh.ch
http://www.biochem-caflisch.unizh.ch/rainer/
___________________________________________________________