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

[Ran Friedman]

Hi,
LES as developed by Elber is available in CHARMM and MOIL.
Ran.

Massimiliano Bonomi wrote:
> Hi!
> You may want to try PLUMED, which is the evolution of grometa
>
> http://merlino.mi.infn.it/~plumed/PLUMED/Home.html
>
> and can do also steered MD and umbrella sampling.
>
> Massimiliano
>
> 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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>
>   

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