Hi Bryn,
> I have a ligand that is not in the ebi database that I would like to
> import into an Analysis project. Could anyone who knows how to create
> their own ChemComp files please let me know how to do it? I already have a
> psf/msf file, topology and parameter files and a PDB of my molecule. I
> have no idea if it is possible to include a chemcomp that is not in
> the ebi database, but I suspect that this should be possible.
This is indeed possible. You can import a PDB file of the ligand, via
Import->Single Files->Chemical Compounds->Pdb. You will need CONECT lines
at the bottom of your file to indicate the bonds between the atoms though,
and you have to give your ligand a sensible 'ccpCode'. You can then save
the new chemComp information in a 'local' chemComp directory so that there
is no overlap with the 'standard' information provided by CCPN, but you
should be able to use it as normal.
If this does not work, you can import the PDB file into Vega, export as a
mol2 file, and import that one (from release 1.0.13 onwards only!) - this
is a much better format and includes all the necessary information to make
the chemComp in a more reliable way.
Wim
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