That's fine.
Does it matter that my PDB file starts with one of my ligands (atoms 1-51 are HETATM) then from 52 onwards is my tetramer enzyme?
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________________________________
From: Carlos Simmerling <carlos.simmerling.gmail.com>
Sent: Monday, December 20, 2021 10:22:49 AM
To: AMBER Mailing List <amber.ambermd.org>
Subject: Re: [AMBER] Atom types and atom order of lib files and pdb files
The atoms don't need to be in thr same order. Pdb files don't usually have
atom types though. Atom names need to match.
On Sun, Dec 19, 2021, 6:29 PM Sam Walsworth (Researcher) <
Sam.Walsworth.hud.ac.uk> wrote:
> Hello
>
> Fairly certain I already know the answer to this one, but do the atom
> types and the order of atoms present in lib files created by tleap have to
> match those present in pdb files? I've noticed that the atom order of a
> ligand has changed after I saved a pdb of one of its docked conformations
> from AutoDock.
>
> Sam
> University of Huddersfield inspiring global professionals.
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Received on Mon Dec 20 2021 - 05:30:02 PST
