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Hi,<br>
LES as developed by Elber is available in CHARMM and MOIL. <br>
Ran.<br>
<br>
Massimiliano Bonomi wrote:
<blockquote cite="midDD07E5C3-FEDF-4768-B19C-B81BD9B154CE@gmail.com"
type="cite">
<pre wrap="">Hi!
You may want to try PLUMED, which is the evolution of grometa
<a class="moz-txt-link-freetext" href="http://merlino.mi.infn.it/~plumed/PLUMED/Home.html">http://merlino.mi.infn.it/~plumed/PLUMED/Home.html</a>
and can do also steered MD and umbrella sampling.
Massimiliano
On Jan 27, 2010, at 8:48 AM, David van der Spoel wrote:
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<blockquote type="cite">
<pre wrap="">On 1/27/10 7:49 AM, <a class="moz-txt-link-abbreviated" href="mailto:swatik@ncbs.res.in">swatik@ncbs.res.in</a> wrote:
</pre>
<blockquote type="cite">
<pre wrap="">Dear Dr. Spoel,
I am garduate student in National Centre for Biological
Sciences(NCBS-TIFR), India. I am willing to do Locally Enhanced
Sampling(LES) in one my research project.I saw few webpages on LES using
GROMACS but not able to find any proper documentation/tutorial on that.
Would you please help me regarding the same??
Thanks,
Regards,
</pre>
</blockquote>
<pre wrap="">Please keep questions on the list.
Gromacs implements Flooding and Replica Exchange, both are well documented. In addition you can use metadynamics (similar to flooding) with gromacs if you install grometa.
--
David van der Spoel, Ph.D., Professor of Biology
Dept. of Cell & Molec. Biol., Uppsala University.
Box 596, 75124 Uppsala, Sweden. Phone: +46184714205. Fax: +4618511755.
<a class="moz-txt-link-abbreviated" href="mailto:spoel@xray.bmc.uu.se">spoel@xray.bmc.uu.se</a> <a class="moz-txt-link-abbreviated" href="mailto:spoel@gromacs.org">spoel@gromacs.org</a> <a class="moz-txt-link-freetext" href="http://folding.bmc.uu.se">http://folding.bmc.uu.se</a>
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