<html><body style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; ">Hi,<div><br class="webkit-block-placeholder"></div><div>My own server is unfortunately down since it was hacked last week and we were anyway about to move from Joomla to Dekiwiki, but I've uploaded a copy to the ftp site. Have a look in</div><div><br class="webkit-block-placeholder"></div><div><a href="ftp://ftp.gromacs.org/pub/tmp/multilambda/">ftp://ftp.gromacs.org/pub/tmp/multilambda/</a></div><div><br class="webkit-block-placeholder"></div><div>Not sure if it's useful for your stuff, and since I haven't gotten much feedback for it yet you shouldn't use it for production purposes without significant testing. You've been warned, have fun ;-)</div><div><br class="webkit-block-placeholder"></div><div>Cheers,</div><div><br class="webkit-block-placeholder"></div><div>ERik</div><div><br class="webkit-block-placeholder"></div><div>Have a look at the<br><div><div>On Feb 15, 2008, at 11:22 AM, servaas michielssens wrote:</div><br class="Apple-interchange-newline"><blockquote type="cite"><span class="Apple-style-span" style="border-collapse: separate; color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant: normal; font-weight: normal; letter-spacing: normal; line-height: normal; orphans: 2; text-align: auto; text-indent: 0px; text-transform: none; white-space: normal; widows: 2; word-spacing: 0px; -webkit-border-horizontal-spacing: 0px; -webkit-border-vertical-spacing: 0px; -webkit-text-decorations-in-effect: none; -webkit-text-size-adjust: auto; -webkit-text-stroke-width: 0; "><div bgcolor="#ffffff"><div><font face="Arial" size="2">Hi,</font></div><div><font face="Arial" size="2"></font> </div><div><font face="Arial" size="2">I am planning to do a hamiltonian replica exchange simulation and I came acros this message. I am wondering what the status of this work is and if it is possible to obtain a copy of the code to do hamiltonain replica exchange. Or if not some suggestion on the best way to implement the extra energy evalution with a topoly on anonther node.</font></div><div><font face="Arial" size="2"></font> </div><div><font face="Arial" size="2"></font> </div><div><font face="Arial" size="2">kind regards,</font></div><div><font face="Arial" size="2"></font> </div><div><font face="Arial" size="2">servaas</font></div><div><font face="Arial" size="2"></font> </div><div><font face="Arial" size="2"></font> </div><div><pre><font size="2">Hi David,
On Nov 2, 2007, at 5:19 PM, David Mobley wrote:
></font><i>
</i><font size="2">>></font><font size="2"><i> There is nearly no difference between the two as far as the replica
</i>>></font><font size="2"><i> stuff is concerned.
</i>>></font><font size="2"><i> It will be more work to (correctly) extract the foreign lambda energy
</i>>></font><font size="2"><i> than it is to modify
</i>>></font><font size="2"><i> the actual exchange criterion. Erik did some work on foreign lambda
</i>>></font><font size="2"><i> calculations,
</i>>></font><font size="2"><i> but I don't know what the status of that is.
</i>>></font><i>
</i><font size="2">>></font><font size="2"><i> I guess the head branch would be the better option, especially if you
</i>>></font><font size="2"><i> want to run
</i>>></font><font size="2"><i> each replica over multiple cpu's.
</i>></font><i>
</i><font size="2">></font><font size="2"><i> Maybe Erik can weigh in on whether this is "for sure", but my
</i>></font><font size="2"><i> understanding is that he's almost done with the "foreign lambda"
</i>></font><font size="2"><i> implementation (he indicated having a testable version over this
</i>></font><font size="2"><i> coming weekend).
</i>
Yes, I'll start to send this to David & John for testing, but in a
week or so we should have code for other people to play with too.
Cheers,
Erik</font></pre></div>_______________________________________________<br>gmx-developers mailing list<br><a href="mailto:gmx-developers@gromacs.org">gmx-developers@gromacs.org</a><br><a href="http://www.gromacs.org/mailman/listinfo/gmx-developers">http://www.gromacs.org/mailman/listinfo/gmx-developers</a><br>Please don't post (un)subscribe requests to the list. Use the<span class="Apple-converted-space"> </span><br>www interface or send it to<span class="Apple-converted-space"> </span><a href="mailto:gmx-developers-request@gromacs.org">gmx-developers-request@gromacs.org</a>.</div></span></blockquote></div><br></div></body></html>