Re: [AMBER] Atom types and atom order of lib files and pdb files

From: Carlos Simmerling <>
Date: Mon, 20 Dec 2021 05:22:49 -0500

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) <> 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
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Received on Mon Dec 20 2021 - 02:30:02 PST
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