AMBER Archive (2008)

Subject: Re: AMBER: sander & imin=5

From: David A. Case (case_at_scripps.edu)
Date: Fri Apr 25 2008 - 13:38:25 CDT

On Thu, Apr 24, 2008, Xioling Chuang wrote:
>
>
> In Amber9, does the option imin=5 of sander only work for non-PBC? I tested
> with $AMBERHOME/test/trajene and it works fine. But for my trajectory
> consisting of Na+ and water molecules, I got an error "Error in trajectory
> file"

It looks like Amber 9 is indeed broken with PBC and imin=5. We will try to
post a patch (for both Amber 9 and Amber 10) soon, as soon as we can run some
more tests.

...thanks for the report...dac

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