[gmx-users] gmx FF with hydrogens for NMR stuff

Xavier Periole x.periole at rug.nl
Wed Jan 12 17:58:15 CET 2005

Alan Wilter Sousa da Silva wrote:

> Despite what said (Do NOT use for new runs), I'm trying to do a MD 
> with option 5 FF from pdb2gmx. Whatever I do I stop with a grompp error:
> Generated 1232 of the 1431 non-bonded parameter combinations
> Cleaning up temporary file gromppnoq8ef
> Fatal error: Atomtype 'K' not found!
> I would thank any advice here.

You probably have an atom called K (potassium ???) not defined in the FF


   Xavier Periole - Ph.D.

   Dept. of Biophysical Chemistry / MD Group 
   Univ. of Groningen
   Nijenborgh 4
   9747 AG Groningen
   The Netherlands

   Tel: +31-503634329
   Fax: +31-503634800
   email: x.periole at rug.nl
   web-page: http://md.chem.rug.nl/~periole

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