AMBER Archive (2008)

Subject: AMBER: sleap test failures

From: Vlad Cojocaru (Vlad.Cojocaru_at_eml-r.villa-bosch.de)
Date: Tue Jul 15 2008 - 09:14:23 CDT

Dear Amber developers,

after compiling AmberTools 1.0 I noticed that several sleap test failed.
However when investigating each failure, it turned out that they were
not failures. For example, ./sleap/solvate tests appeared as failed all
but in fact looking at the output and the boxes created, everything
seemed fine. The diff reported difference between the coordinates of
.pdb and .pdb.save files but when I loaded these files in vmd they
overlaid perfectly.

other tests such as the ./sleap/prmtop/Run.prmtop2 failed because of
loading parm99.dat from different locations when creating box.out and
box.out.save (in box.out.save there was a strange location of the
parm99.dat). otherwise the topology files created looked absolutely fine

Is this problem with the sleap tests already known to you ?

Best
vlad 

-- 
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Dr. Vlad Cojocaru

EML Research gGmbH
Schloss-Wolfsbrunnenweg 33
69118 Heidelberg

Tel: ++49-6221-533266
Fax: ++49-6221-533298

e-mail:Vlad.Cojocaru[at]eml-r.villa-bosch.de

http://projects.villa-bosch.de/mcm/people/cojocaru/

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