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<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></BODY></HTML>