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