Re: [AMBER-Developers] mmpbsa tests (perl and python)

From: Jason Swails <>
Date: Tue, 30 Mar 2010 13:47:28 -0400

On Tue, Mar 30, 2010 at 1:00 PM, case <> wrote:
> On Mon, Mar 29, 2010, Mengjuei Hsieh wrote:
>> Okay, I should have submitted this patch to mm_pbsa eariler. Please find
>> the attached file for the patch to the test case of mm_pbsa.
> The mm-pbsa test seems to need a lot of memory (1.2 Gbyte or so).  Does
> this seem correct to others?  It won't run on my laptop -- is there any easy
> way to reduce the size requirement?

I think this has to do with istrng in PBSA. For the mm-pbsa tests (if
you're talking about that use a non-zero ionic strength,
perhaps try changing it to zero and running again to see if it
changes? Perhaps it will help narrow down this problem. I gave some
files to Mengjuei to look at in regards to this.

> (The mm-pbsa (perl) tests passes for me on machines with more memory.)
> ...thx...dac
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Jason M. Swails
Quantum Theory Project,
University of Florida
Ph.D. Graduate Student
AMBER-Developers mailing list
Received on Tue Mar 30 2010 - 11:00:03 PDT
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