I don't know whether someone else knows what the reason is. <div>The reason can be found automatically using "git bisect run" and a small shell script which build gromacs, runs g_sas and reads the output.</div>
<div><br></div><div>Roland<br><br><div class="gmail_quote">On Fri, Apr 8, 2011 at 2:02 PM, Ilya Chorny <span dir="ltr"><<a href="mailto:ichorny@gmail.com">ichorny@gmail.com</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex;">
Can anyone point me to the changes that were made for g_sas between 4.0.7 and 4.5? I get different results (see below). I read through the bug and revision history and could not find anything. <div><br></div><div>g_sas 4.0.7:</div>
<div><div> </div><div>@ s0 legend "Hydrophobic"</div><div>@ s1 legend "Hydrophilic"</div><div>@ s2 legend "Total"</div><div>@ s3 legend "D Gsolv"</div><div> 0 119.157 115.294 234.451 -586.244</div>
</div><div><br></div><div><br></div><div>g_sas 4.1(4.0.99_development_20090425):</div><div><br></div><div><div>@ s0 legend "Hydrophobic"</div><div>@ s1 legend "Hydrophilic"</div><div>@ s2 legend "Total"</div>
<div>@ s3 legend "D Gsolv"</div><div> 0 99.1454 107.813 206.958 -517.304</div></div><div><br></div><div>g_sas 4.5.2</div><div><br></div><div><div>@ s0 legend "Hydrophobic"</div>
<div>
@ s1 legend "Hydrophilic"</div><div>@ s2 legend "Total"</div><div>@ s3 legend "D Gsolv"</div><div> 0 99.1454 107.813 206.958 -517.304</div><div><br></div><br>-- <br>Ilya Chorny Ph.D.<br>
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