Sorry, no.
I never worked on hemes or whatever FE is included.
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:
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"
<[EMAIL PROTECTED]> 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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