Hi David,
I used autoimage command in cpptraj, it doesn't bring the box back to the rectangular shape as I defined.
What else wrapping command can I try besides adding iwrap=1 in the input file?
Thanks,
Sixue
-----Original Message-----
From: David Case [mailto:dacase.rci.rutgers.edu]
Sent: Wednesday, March 4, 2015 7:02 PM
To: AMBER Mailing List
Subject: Re: [AMBER] Solvent Box Issue When Running AMBER Dynamics
> On Mar 4, 2015, at 5:46 PM, Zhang, Sixue <szhang74.illinois.edu> wrote:
>
> I brought out an solvent box issue to this mailing list a few weeks ago. I found that the solvent box became very weird in shape after dynamics (NVT or NPT). It looks like the water was boiling.
This *sounds* like something completely normal. Have you used the autoimage command in cpptraj? Does that not help?
...dac
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Received on Wed Mar 04 2015 - 19:00:02 PST
