Hi,
On Mon, Nov 18, 2019 at 1:35 PM Q Yu <qfyu2018.gmail.com> wrote:
> > ATOM 56121 O WAT 7069 *25.348 1.957 18.311* 1.00 0.00
> > O,
> > where "56121" is an atom of "7069" instead of "16677" shown on archive.dat.
Note that the second column in your 'closest' output file
1_com_solvated_CYX_archive.dat is *molecule* number, not *residue*
number. The 7069 in your PDB file is a *residue* number. Also note PDB
residue numbers are capped at 9999, so cpptraj uses 'residue number %
10000' for residues 10000 and up.
Hopefully this clears some things up.
-Dan
> >
> > I am appreciated if you could provide some information about the
> > relationship between "56121", "7016", and "16677"?
> >
> > Attached are the .dcd and .top.
> >
> > Thank you.
> >
> > Best,
> >
> > Yu
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Received on Fri Nov 22 2019 - 09:30:02 PST
