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

Maik Goette mgoette at mpi-bpc.mpg.de
Thu Mar 16 10:21:59 CET 2006

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.


Maik Goette, Dipl. Biol.
Max Planck Institute for Biophysical Chemistry
Theoretical & computational biophysics department
Am Fassberg 11
37077 Goettingen
Tel.  : ++49 551 201 2310
Fax   : ++49 551 201 2302
Email : mgoette[at]mpi-bpc.mpg.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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