Hello everyone,
I need to add the parameters for two iron centers in my system (a non-heme
dioxygenase).
I found in the literature the set of parameters that I need (.lib, .prep,
.frcmod files), but for a different protein.
So I setup my PDB file according to the atom and residue names defined in
those prep files. I've managed to solve some initial errors, but I still
get errors about unrecognized atom types.
I believe that part of the problem is that the .lib files are not read
properly (namely with the FE atoms). But not only that, because I have two
special cysteines (CY1 and CY2) defined in the exact same way, and one is
well interpreted (CY2) and the other is not (CY1).
This is the 1st time I'm dealing with metalloenzymes and this type of
special residues, and I don't know what else to do.
If someone could take a look at my files and spot the error, I would be
enormously grateful!
All the files that I'm using can be downloaded at he link:
https://www.dropbox.com/s/mp5tm1wcdu9hk3z/prep.zip?dl=0
Thank you in advance!
Best,
Sérgio Marques, PhD
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Received on Thu Jul 18 2019 - 05:30:02 PDT
