[gmx-users] The grompp problem!! (Urgently)
mitomaster at gmail.com
Thu Jul 22 12:24:16 CEST 2010
If this is the tutorial I have in front of my eyes, then the problem is that
order of force fields changed and "gromacs force field" you are told to
choose is no longer under "0" as it is deprecated. "0" is ffG43a1, where
this atom type is not present anymore.
2010/7/22 Yuranat Saikatikorn <sugazy at gmail.com>
> I am doing the Drug-enzyme tutorial.
> I also generated the drg.itp, drg.gro files using PRODRG server.
> However, when I use the grompp command before the energy minimization
> I face some error
> >A fatal error was shown: atom types CR61 not found
> The atom type CR61 is presented in the drg.itp file that I included to .top file before using grompp.
> What should I do to get through this error?
> Many thanks
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