Hi,
On Tue, Jan 15, 2019 at 2:35 PM MartÃn Pettinati
<pettinati_93.hotmail.com> wrote:
>
> Hi,
> The error messages were stated in the original email. It appears to be some problem with the topology file.
Sorry, I meant what was the error you experienced using 'fixatomorder'.
> Cpptraj version is 17 and the the input is
In general, it's best to use the latest version.
>
> Adding "fixatomorder" before "autoimage" makes it so autoimage is indeed performed but "fixatomorder" modifies the topology file and I can't save it because "parmout" and "outparm" commands (stated in the users manual) aren't working. I would need this modified topology file to visualize the output file propperly.
The re-ordered topology can be written via the 'outprefix' keyword,
and the re-ordered trajectory can be written via a 'trajout' command,
e.g.
parm myparm.parm7
trajin traj.nc
fixatomorder outprefix reordered
trajout reordered.nc
Hope this helps,
-Dan
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Received on Tue Jan 15 2019 - 12:00:04 PST
