[gmx-users] Residue 'UNK' not found in residue topology database

[SIMONE BROGI]

Dear gromacs user,
I have a complex generated by docking calculation and I would perform a MD
by gromacs. I have a problem with ligand atoms. In the pdb file the ligand
appears as UNK and if I process this file in order to start simulation I
receive this messagge error:
 "Residue 'UNK' not found in residue topology database"
 this part of file concerning ligand and it is not a residue. In order to
fix this problem can I replace the UNK with another tag that is Known in
topology database for a ligand??? or How can I fix this error???
Thanks in advance for answers

Simone

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Brogi Simone M.Sc. Ph.D.
Department of Pharmaceutical and Applied Chemistry
European Research Centre for Drug Discovery and Development
University of Siena
Via Aldo Moro
53100 Siena, Italy
Phone:+39 0577 234366 e-mail: brogi32 at unisi.it  simonebrogi1976 at hotmail.com
web: http://www.bronaldo.it     http://www.natsyndrugs.org
blog: http://bronaldo.spaces.live.com/