the order of atoms isn't important if you're loading it into leap. it would
matter if you use that pdb file later, such as with cpptraj or vmd. but
when building the system you should be fine as long as the residue name and
all of the atom names match between the pdb and the lib files.
On Mon, Feb 14, 2022 at 11:45 AM Sam Walsworth (Researcher) <
Sam.Walsworth.hud.ac.uk> wrote:
> Hello,
>
> I've just assembled an enzyme-ligand complex prior to parameterisation in
> tleap. If my protonated ligand in the complex pdb file has a different atom
> order than what was used to create the ligand .lib files, will this create
> errors?
>
> Sam
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Received on Mon Feb 14 2022 - 09:00:02 PST
