[gmx-users] error after new addition of molecule

Rahul Karyappa r.karyappa at ncl.res.in
Wed Aug 17 11:26:25 CEST 2005

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? Thanking you all.

Rahul Karyappa

NCL, Pune


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