[gmx-users] How to make drug for OPLSA ff compatiable

[raja]

Thanks Mr. Goette, But error list is not so long , its simple as 
Fatel error: atom type 'CR61' not found in the topology , where 'CR61'
is the atom type occurs
first in my drug itp file made from PRODRG.

Otherwise could you suggest me any other forcefield otherthan OPLSA to
treat Fe(II) in active site and also
fix the drug atoms types compatiablity.

With thanks,
B.Nataraj
    

On Thu, 16 Mar 2006 10:21:59 +0100, "Maik Goette"
<mgoette at mpi-bpc.mpg.de> said:
> You simply can't do that, right now.
> OPLS isn't implemented into PRODRG, yet (correct me, if I'm wrong).
> Therefore the atom-naming, etc. maybe wrong.
> 
> Anyway...a more detailed documentation of the error would be very
> helpful.
> 
> regards
> 
> Maik Goette, Dipl. Biol.
> Max Planck Institute for Biophysical Chemistry
> Theoretical & computational biophysics department
> Am Fassberg 11
> 37077 Goettingen
> Germany
> Tel.  : ++49 551 201 2310
> Fax   : ++49 551 201 2302
> Email : mgoette[at]mpi-bpc.mpg.de
>          mgoette2[at]gwdg.de
> WWW   : http://www.mpibpc.gwdg.de/groups/grubmueller/
> 
> 
> raja wrote:
> > Dear GMXion,
> >         I am now persuing simulation of drug-enzyme complex. I made
> >         topology and gro file for drug using PRGDRG server. I am using
> >         OPLSA force field for simulation since my protein having Fe(II)
> >         at active site. I followed all steps based on drug-enzyme
> >         simulation tutorial of gmx.  But still it shows error in grompp
> >         step for "drug's atom types
> > not found". I also updated the missing atom types of drugs in
> > ffoplsaa.itp, ffoplsaanb.itp in share/top folder. but still the run
> > shows the same error for new atom types in drug.itp file. 
> > 
> > Any straight forward solution for this ?
> > 
> > With thanks !
> > B.Nataraj
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  raja
  raja_28 at fastmail.us

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