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On 1/04/2012 5:44 PM, Acoot Brett wrote:
<blockquote
cite="mid:1333266291.93359.YahooMailNeo@web121803.mail.ne1.yahoo.com"
type="cite">
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<div><span>Dear All,</span></div>
<div><span></span> </div>
<div><span>For the GROMACS 4.5.5, after installation the test
link is unavaliable, thus we cannot run the test.</span></div>
<div><span></span> </div>
<div><span>For the AMBER, after we install it and run the test,
although we can pass most of the tests, we cannot pass all
of the tests.</span></div>
<div><span></span> </div>
<div><span>For GROMACS, can there anything wrong for the
calculation, just as if we cannot pass all the test for
AMBER?</span></div>
<div><span></span> </div>
<div><span>For the caluclation itself, in which situation we can
get the wrong calculation results? And how should we solve
the problems if we the calculation can give wrong results by
default?</span></div>
</div>
</blockquote>
<br>
Unfortunately there is not an effective test set for GROMACS at the
moment. There is work taking place to get one, but it will not be
ready before 4.6.<br>
<br>
Mark<br>
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