VMD-L Mailing List

From: Bennion, Brian (bennion1_at_llnl.gov)
Date: Sat Jul 27 2024 - 18:10:43 CDT

Hello,
Just curious if anyone has done this type of selection before where only first one of several identical ligands in a pdb file are selected?

I have pdb files from which I have extracted the hetatm records and I only want to keep the first if two or more instances of a ligand are present.

My first pass is to read the pdb record and grep for the first instances of HET 1SZ I1625 and use that as an atomselection. I am just not sure how to do that all within vmd...

any thoughts
brian

[cid:58346077-4fa3-4d53-a932-60f0e87bbedd][cid:5604bf66-3bce-4efc-9092-48851eb69c55][cid:403abd6b-7325-43c4-94da-ff5d1a1656ca]Biosciences and Biotechnology Division|PLS|Lawrence Livermore National Laboratory|925-422-5722

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