Re: [AMBER] mm-pbsa calculation: SA Bomb in circle(): Stored surface arcs over limit

From: David A Case <david.case.rutgers.edu>
Date: Mon, 19 Oct 2020 07:47:09 -0400

On Mon, Oct 19, 2020, Serena Vittorio wrote:
>
>
>SA Bomb in circle(): Stored surface arcs over limit

Wow: I haven't seen this error reported before. Do you have a really
big system? Does it fail in this way on every snapshot? Try to create
an example that fails, just running pbsa on a single snapshot, not the
entire mm-pbsa script. (I'm assuming here that the error is in pbsa; if
not, find the code that is actually failing, and look for anything odd.)

....dac


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Received on Mon Oct 19 2020 - 05:00:04 PDT
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