Thank you Thomas. That worked perfectly!
Best,
Kelly
On Tue, Jul 18, 2017 at 4:04 PM, Thomas Holder <
thomas.hol...@schrodinger.com> wrote:
> Hi Kelly,
>
> With retain_order=1, PyMOL will sort by rank, which is the order of time
> of loading the structure. By setting all rank values to the same value,
> you'll get segi/chain/resi sorting. So to preserve rank based sorting only
> for non-solvent, you can do this:
>
> set retain_order
> alter solvent, rank=-1
> sort
>
> This will sort solvent to the beginning. To put it to the end, pick a
> number which is beyond the atom count.
>
> set retain_order
> alter solvent, rank=9999
> sort
>
> The atom ID is never used for sorting. But you could incorporate it in the
> ranks:
>
> set retain_order
> alter solvent, rank=9999 + ID
> sort
>
> Cheers,
> Thomas
>
> > On Jul 18, 2017, at 2:09 PM, Kelly Tran <k...@georgetown.edu> wrote:
> >
> > Hi,
> >
> > I'm using PSICO to write a DCD. Is it possible to retain the original
> order for one segment (protein) while sorting by atom ID for another
> segment (water).
> >
> > Thank you,
> >
> > Kelly
>
> --
> Thomas Holder
> PyMOL Principal Developer
> Schrödinger, Inc.
>
>
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