Date: Tue, 20 Apr 2021 10:34:53 -0700
Hi everyone,
I came across an issue I haven't seen before.
I am trying to solvate and equilibrate a large triangular protein.
tleap seems to put one of the ends of the protein outside the original
solvation box (trimer_example_0.png attached).
This seems fine since there is still plenty of space between this end and
the next periodic image, but when I try to equilibrate, this edge of the
protein flies off into space (trimer_example_8.png).
I also attached the output text from the equilibration run. Does anyone
know what's going on here?
Thanks,
Neville
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(image/png attachment: trimer_example_8.png)
(image/png attachment: trimer_example_0.png)
- application/octet-stream attachment: 3_eq1.mdout
