[gmx-users] error after new addition of molecule

[Rahul Karyappa]

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

India






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