[gmx-users] Fatal error: Atomtype 'K' not found!

Erik Lindahl lindahl at sbc.su.se
Tue Oct 18 02:00:16 CEST 2005


> I was using Gromacs-3.2-1 for peptide simulations. I first used  
> "pdb2gmx" to generate .gro file and I chose 5 from the following  
> options to include H
> "Select the Force Field:
>  0: GROMOS96 43a1 Forcefield (official distribution)
>  1: GROMOS96 43b1 Vacuum Forcefield (official distribution)
>  2: GROMOS96 43a2 Forcefield (development) (improved alkane dihedrals)
>  3: OPLS-AA/L all-atom force field (2001 aminoacid dihedrals)
>  4: Gromacs Forcefield (see manual)
>  5: gmx Forcefield with hydrogens for NMR stuff (Do NOT use for new  
> runs)"

Question: I assume you read the entire last line here. Why do you  
need to use ffgmx2 and not e.g. OPLS?



Erik Lindahl  <lindahl at sbc.su.se>
Assistant Professor, Stockholm Bioinformatics Center
Stockholm University, SE 106 91 Stockholm
Phone: +46 8 5537 8564     Fax: +46 8 5537 8214

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://maillist.sys.kth.se/pipermail/gromacs.org_gmx-users/attachments/20051018/31defa54/attachment.html>

More information about the gromacs.org_gmx-users mailing list