[gmx-users] OP113?

Outi Maija Salo osalo at messi.uku.fi
Fri Oct 18 11:24:20 CEST 2002


I am trying to run md on my protein in a water box. I use OPLS force field
and tip4p water.
I included tip4pgmx.itp in my topology file and used tip4p.gro for the
genbox option -cs.

I tried to run grompp and there was fatal error:
Fatal error: Atomtype 'OP113' not found!

What does it mean? This OP113 is mentioned in the tip4pgmx.itp file...
What can I do?

Thank you in advance!

Outi Salo

  Outi Salo
  Department of Pharmaceutical Chemistry
  University of Kuopio
  P.O. Box 1627
  FIN-70211 Kuopio

  Phone: +358-(0)17-162462
  Fax: +358-(0)17-162456
  E-mail: outi.salo at uku.fi

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