[gmx-users] error after new addition of molecule

[David van der Spoel]

On Wed, 2005-08-17 at 14:56 +0530, Rahul Karyappa wrote:
> Dear all,
>      I wanted to add a new molecule in the forcefield database. For a
> trial I took a 10 repeat unit chain of Polyethylene. So I added it to
> the residue database and also in the aminoacids.dat file. When I ran
> pdb2gmx command to generate  .gro and .top file but it gave me
> following error:
> 
> Fatal error: atom N not found in residue 1PE while combining tdb and
> rtp
> 
> How should I proceed next? Can anyone have suggestions for this error?
pdb2gmx -ter
select none for termini

>  Thanking you all.
> 
> Rahul Karyappa
> NCL, Pune
> India
> 
> 
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-- 
David.
________________________________________________________________________
David van der Spoel, PhD, Assoc. Prof., Molecular Biophysics group,
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596,          75124 Uppsala, Sweden
phone:  46 18 471 4205          fax: 46 18 511 755
spoel at xray.bmc.uu.se    spoel at gromacs.org   http://xray.bmc.uu.se/~spoel
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