[gmx-users] Re: Locally Enhanced Sampling with Gromacs
r.friedman at bioc.uzh.ch
Wed Jan 27 09:22:07 CET 2010
LES as developed by Elber is available in CHARMM and MOIL.
Massimiliano Bonomi wrote:
> You may want to try PLUMED, which is the evolution of grometa
> and can do also steered MD and umbrella sampling.
> On Jan 27, 2010, at 8:48 AM, David van der Spoel wrote:
>> On 1/27/10 7:49 AM, swatik at ncbs.res.in wrote:
>>> 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??
>> 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.
>> spoel at xray.bmc.uu.se spoel at gromacs.org http://folding.bmc.uu.se
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