[gmx-users] fatal error
spoel at xray.bmc.uu.se
Fri Jun 27 19:40:01 CEST 2003
On Fri, 2003-06-27 at 19:28, Lee Cheng Siang wrote:
> Le vendredi, 27 juin 2003, à 19:17 Europe/Paris, David a écrit :
> > On Fri, 2003-06-27 at 18:25, Derrick Guang Yuh Lee wrote:
> >> just curious, but can anyone tell me what the following line means
> >> and how
> >> i can fix it?
> >> Fatal error: Atomtype 'C' not found!
> > That's quite clear isn't it?
> Not really, I'm having the same problem but not for 'C' but 'C3' ?
> I used x2top to generate the .top file and it went smoothly. Why should
> this error pops up when I run grompp? The atom type should be
> recognised during top file generations no?
you may have to include the ffgmx.itp file in your top file. There is a
C atomtype in that. Don't know whether it is the correct one...
Otherwise check your .top file and see what's the difference between the
C3 (probably a CH3 like atom) and the C atom
Dr. David van der Spoel, Dept. of Cell and Molecular Biology
Husargatan 3, Box 596, 75124 Uppsala, Sweden
phone: 46 18 471 4205 fax: 46 18 511 755
spoel at xray.bmc.uu.se spoel at gromacs.org http://xray.bmc.uu.se/~spoel
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