AMBER Archive (2009)
Subject: Re: [AMBER] sqm x mopac in AmberTools 1.3
From: David A. Case (case_at_biomaps.rutgers.edu)
Date: Tue Dec 22 2009 - 21:53:20 CST
On Tue, Dec 22, 2009, David Watson wrote:
> MacBook, SL 10.6.2, Intel 11.076 compilers/MKL.
> Compiled using
> ./configure intel
> but there are two odd tests.
> Running test to do simple lmod optimization
> < Glob. min. E = -128.257 kcal/mol
> > Glob. min. E = -136.806 kcal/mol
> FAILED (probably OK if energy is -120 to -130)
This is not a problem.
> cd DNA; ./Run.DNA1
> diffing 132d.mol2.save with 132d.mol2
> possible FAILURE: check 132d.mol2.dif
Don't worry about this...we find it on lots of platforms. It is actually
a mini-bug, and there will probably be a bugfix at some point, but I doubt
that many people would ever notice it.
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