[gmx-users] Re: Locally Enhanced Sampling with Gromacs

Massimiliano Bonomi massimiliano.bonomi at gmail.com
Wed Jan 27 09:09:02 CET 2010

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??
>> Thanks,
>> Regards,
> 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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