Re: [AMBER] diffusion in octahedron box

From: Jason Swails <>
Date: Fri, 05 Sep 2014 08:40:45 -0400

On Fri, 2014-09-05 at 13:12 +0100, newamber list wrote:
> Hi Jason
> Thanks for reply, yes indeed it prints all these warnings. I was just
> confused with the message as it says "only" works with orthogonal box.
> I have run without iwrap option so all trajectories are unwrapped already.
> So I think should be fine without using unwrap.

You are correct. Unwrapping is only necessary if you wrapped originally
via iwrap=1 (or if you re-imaged).

Good luck!

Jason M. Swails
Rutgers University
Postdoctoral Researcher
AMBER mailing list
Received on Fri Sep 05 2014 - 06:00:06 PDT
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