VMD-L Mailing List
From: Davit Hakobyan (davhak2000_at_hotmail.com)
Date: Mon May 03 2004 - 14:04:32 CDT
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Hi All,
I have a pdb file of an enzyme (phosphoglycerate mutase) which is complexed
with its substrate (3-phosphoglycerate with HETATM record). As the substrate
is not a valid residue (with name 3PG, which is not a name of any valid
residue) it is rejected by topology file when I try to generate a new *.pdb
file which will contain hydrogen atoms in addition (or a *.psf file).
Is there a way to include substrate (HETATM records) in further simulation
along with the protein (ATOM records) itself ?
Thanks for any help.
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- Next message: Ahmet Bakan: "RE: Selection problem on TkCon"
- Previous message: Justin Gullingsrud: "Re: Selection problem on TkCon"
- Next in thread: Tim Isgro: "Re: Include HETATM into *.psf file"
- Reply: Tim Isgro: "Re: Include HETATM into *.psf file"
- Messages sorted by: [ date ] [ thread ] [ subject ] [ author ] [ attachment ]