Re: [AMBER] TI simulation blowing up with pmemd.CUDA

From: David A Case <david.case.rutgers.edu>
Date: Mon, 11 Jan 2021 08:09:12 -0500

On Sun, Jan 10, 2021, Delwakkada Liyanage, Senal Dinuka wrote:
>
>The unit cell dimensions are as 52.981 x 42.118 x 52.650 angstroms and the
>amber 18 version have been updated to the latest.

OK: the size should be fine. I had been confused by the mention of a small
ligand in a 16 water box.

The TI gurus on the list will have to chime in on what can happen with
softcore. If you are able to share files, someone might be able to see if
the same problem occurs in Amber20.

....dac


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Received on Mon Jan 11 2021 - 05:30:04 PST
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