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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- application/octet-stream attachment: ptraj.in
Received on Tue Nov 08 2022 - 11:00:02 PST
