Rainer Boeckmann rainer at bioc.unizh.ch
Tue Jun 8 10:45:22 CEST 2004

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.

>Thanks a lot in advance.
>Yours sincerely,
>gmx-users mailing list
>gmx-users at gromacs.org
>Please don't post (un)subscribe requests to the list. Use the 
>www interface or send it to gmx-users-request at gromacs.org.

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

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