Hi,
What version of cpptraj are you using? If it's an older one, try using
the latest one from GitHub or AmberTools.
-Dan
On Tue, Nov 8, 2022 at 1:43 PM Hunter Wilson via AMBER
<amber.ambermd.org> wrote:
>
> Hello,
>
> I was running a trajectory of a protein with parameters that I made with
> the MCPB.py tool and was running analysis with cpptraj. Whenever I try and
> 'autoimage' water molecules back into the center of the box, I get the
> following message:
>
> ACTION SETUP FOR PARM 'hydrox_wt_solv.prmtop' (1 actions):
> 0: [autoimage anchor :1-263]
> Warning: Topology hydrox_wt_solv.prmtop does not contain molecule
> information
> Warning: Setup incomplete for [autoimage]: Skipping
>
> I've used MCPB.py and never run into this problem before. When I look at my
> trajectories, there aren't any weird bonds and the protein isn't blowing up
> or performing any unphysical actions. Any help with the issue would be
> greatly appreciated. I've attached my cpptraj script, and the files I used
> to prepare the prmtop files in tleap in case that helps.
>
> Best,
> Hunter
>
> --
> Hunter Wilson
> Chemistry PhD Candidate
> Bhagi-Damodaran Group
> wils1872.umn.edu
>
> Department of Chemistry
> University of Minnesota- Twin Cities
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Received on Tue Nov 08 2022 - 11:30:02 PST
