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

[David van der Spoel]

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