Re: [AMBER-Developers] Third release candidate for AmberTools 1.5

From: Ben Roberts <ben.roberts.geek.nz>
Date: Mon, 28 Mar 2011 11:58:38 -0400

Hi all,

On 27/3/2011, at 7:39 a.m., case wrote:

> Hi everyone:
>
> I have posted a new release candidate here:
>
> http://ambermd.org/downloads/AmberTools.26mar11.tar.bz2
>
> Still needed:
>
> 1. Proofreading of Users' Manual.
> 2. Testing of the ff10 force field files
> 3. Minor tweaks to the tests, esp. MMPBSA.py

For what it's worth, using Intel 11.1.089 and MKL on Mac OS X 10.6.6, I get five tests failing with numerical differences between the output of the program and the reference file:

nab/asp.out
nab/aspnb.out
nab/asp_nm1.out
mmpbsa_py/06_NAB_Nmode/FINAL_RESULTS_MMPBSA.dat
sqm/ch3f/ch3f.pm6.go.out

I've attached the full diff. Can anyone clarify for me whether the results I got are within a tolerable margin?

I hope to take a peek at the users' manual shortly, too.

Cheers,
Ben



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Received on Mon Mar 28 2011 - 09:00:06 PDT
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