<html><body><div style="color:#000; background-color:#fff; font-family:times new roman, new york, times, serif;font-size:12pt"><div><span>Hi Mark,</span></div><div><span></span> </div><div><span>Then can you explain in which situation the calculation could be error and how to avoid it?</span></div><div><span></span> </div><div><span>Cheers,</span></div><div><span></span> </div><div><span>Acoot</span></div><div><br></div> <div style="font-family: times new roman, new york, times, serif; font-size: 12pt;"> <div style="font-family: times new roman, new york, times, serif; font-size: 12pt;"> <div dir="ltr"> <font size="2" face="Arial"> <div style="margin: 5px 0px; padding: 0px; border: 1px solid rgb(204, 204, 204); height: 0px; line-height: 0; font-size: 0px;" class="hr" contentEditable="false" readonly="true"></div> <b><span style="font-weight: bold;">From:</span></b> Mark Abraham <Mark.Abraham@anu.edu.au><br> <b><span
style="font-weight: bold;">To:</span></b> Discussion list for GROMACS users <gmx-users@gromacs.org> <br> <b><span style="font-weight: bold;">Sent:</span></b> Sunday, 1 April 2012 5:47 PM<br> <b><span style="font-weight: bold;">Subject:</span></b> Re: [gmx-users] Possible error in the gromacs calculation<br> </font> </div> <br><meta content="off" http-equiv="x-dns-prefetch-control"><div id="yiv674970270">
<div>
On 1/04/2012 5:44 PM, Acoot Brett wrote:
<blockquote type="cite">
<div style="color: rgb(0, 0, 0); font-family: times new roman, new york, times, serif; font-size: 12pt; background-color: rgb(255, 255, 255);">
<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>
</div>
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