<html><body><div style="color:#000; background-color:#fff; font-family:arial, helvetica, sans-serif;font-size:12pt"><div style="font-family: arial, helvetica, sans-serif; font-size: 12pt; "><span>Hi,</span></div><div style="font-family: arial, helvetica, sans-serif; font-size: 12pt; "><span><br></span></div><div><font class="Apple-style-span" size="3">Some time ago I sent an email saying that the CRA moves of Ulmschneider and Jorgensen had been implemented in 4.5.3. Since then we have used this code in combination with regular MD and the results seem promising. A paper reporting our earlier results has been recently published (DOI </font><span class="Apple-style-span" style="font-family: Arial, 'Lucida Grande', Geneva, Verdana, Helvetica, sans-serif; line-height: 15px; ">10.1002/jcc.22925). The code is still based on 4.5.3, but I could put this into the latest development version, if that interests anyone.</span></div><div><span
class="Apple-style-span" style="font-family: Arial, 'Lucida Grande', Geneva, Verdana, Helvetica, sans-serif; line-height: 15px; "><br></span></div><div><span class="Apple-style-span" style="font-family: Arial, 'Lucida Grande', Geneva, Verdana, Helvetica, sans-serif; line-height: 15px; ">Cheers,</span></div><div><font class="Apple-style-span" face="Arial, 'Lucida Grande', Geneva, Verdana, Helvetica, sans-serif"><span class="Apple-style-span" style="line-height: 15px;">Andre.</span></font></div><div style="font-family: arial, helvetica, sans-serif; font-size: 12pt; "><br></div> <div style="font-size: 12pt; font-family: arial, helvetica, sans-serif; "> <div style="font-size: 12pt; font-family: 'times new roman', 'new york', times, serif; "> <div dir="ltr"> <font size="2" face="Arial"> <hr size="1"> <b><span style="font-weight:bold;">De:</span></b> "Shirts, Michael (mrs5pt)" <mrs5pt@eservices.virginia.edu><br> <b><span style="font-weight:
bold;">Para:</span></b> Discussion list for GROMACS development <gmx-developers@gromacs.org> <br> <b><span style="font-weight: bold;">Enviadas:</span></b> Terça-feira, 31 de Janeiro de 2012 22:31<br> <b><span style="font-weight: bold;">Assunto:</span></b> Re: [gmx-developers] Monte Carlo Simulations<br> </font> </div> <br>Hi, all-<br><br>MC is definitely an interest of mine, and I think I've already volunteered<br>to help organize more MC functionality on the core developer side.<br><br>Any MC functionality will be part of 5.0 going forward, and will not be in<br>any 4.0 version. The most likely scenario (there's no settled plan yet) is<br>to have MC be the parent integrator, and have MD as essentially a<br>rejectionless MC variant; this will allow things like hybrid MD/MC, etc.<br>The integrator code is too complicated right now, and this will likely be<br>part of a larger effort to make the integrators simpler in 5.0.<br><br>Right now all
the developers are concentrating very hard on getting 4.6 out<br>the door, so there is not much time to think about it new 5.0 features. But<br>definitely ping me about this as soon as you hear about 4.6 being released,<br>and we'll start diving in.<br><br>The hard part is not WRITING the MC code, it's fitting it into the rest of<br>the code in a smooth way.<br><br>Best,<br>~~~~~~~~~~~~<br>Michael Shirts<br>Assistant Professor<br>Department of Chemical Engineering<br>University of Virginia<br><a ymailto="mailto:michael.shirts@virginia.edu" href="mailto:michael.shirts@virginia.edu">michael.shirts@virginia.edu</a><br>(434)-243-1821<br><br><br>> From: Jared Thompson <<a ymailto="mailto:thompson.jared.79@gmail.com" href="mailto:thompson.jared.79@gmail.com">thompson.jared.79@gmail.com</a>><br>> Reply-To: Discussion list for GROMACS development <<a ymailto="mailto:gmx-developers@gromacs.org"
href="mailto:gmx-developers@gromacs.org">gmx-developers@gromacs.org</a>><br>> Date: Tue, 31 Jan 2012 19:00:32 -0500<br>> To: <<a ymailto="mailto:gmx-developers@gromacs.org" href="mailto:gmx-developers@gromacs.org">gmx-developers@gromacs.org</a>><br>> Subject: [gmx-developers] Monte Carlo Simulations<br>> <br>> Hi All,<br>> <br>> There has been some discussion in the past with regards to developing a<br>> Monte Carlo integrator for the gromacs platform. I recently downloaded and<br>> poked through 4.5.5 and I can't find anything in it that looks like a MC<br>> integrator function (I'm thinking of do_md). Does anyone have an update on<br>> that or what? Does anyone feel like helping me develop a nice MC scheme in<br>> Gromacs?<br>> <br>> ~j<br>> -- <br>> gmx-developers mailing list<br>> <a ymailto="mailto:gmx-developers@gromacs.org"
href="mailto:gmx-developers@gromacs.org">gmx-developers@gromacs.org</a><br>> <a href="http://lists.gromacs.org/mailman/listinfo/gmx-developers" target="_blank">http://lists.gromacs.org/mailman/listinfo/gmx-developers</a><br>> Please don't post (un)subscribe requests to the list. Use the<br>> www interface or send it to <a ymailto="mailto:gmx-developers-request@gromacs.org" href="mailto:gmx-developers-request@gromacs.org">gmx-developers-request@gromacs.org</a>.<br><br>--<br>gmx-developers mailing list<br><a ymailto="mailto:gmx-developers@gromacs.org" href="mailto:gmx-developers@gromacs.org">gmx-developers@gromacs.org</a><br><a href="http://lists.gromacs.org/mailman/listinfo/gmx-developers" target="_blank">http://lists.gromacs.org/mailman/listinfo/gmx-developers</a><br>Please don't post (un)subscribe requests to the list. Use the<br>www interface or send it to <a ymailto="mailto:gmx-developers-request@gromacs.org"
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