[gmx-users] Locally Enhanced Sampling

[David van der Spoel]

Ran Friedman wrote:
> Hi,
>
> You're probably better off with moil.
>
That does seem to have it implemented.

Naive question: what does the algorithm do?

> Ran.
>
> Alexandre Suman de Araujo wrote:
>
>> Hi Gmxers!
>>
>> I´d like to perform some Locally Enhanced Sampling (LES) simulations 
>> of a ligand in a protein and I´d like to know if it´s possible with 
>> Gromacs and, if yes, what I need to do to implement this kind of 
>> simulations.
>> Thanks!
>>
>
>


-- 
David.
________________________________________________________________________
David van der Spoel, PhD, Assoc. Prof., Molecular Biophysics group,
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596,  	75124 Uppsala, Sweden
phone:	46 18 471 4205		fax: 46 18 511 755
spoel at xray.bmc.uu.se	spoel at gromacs.org   http://xray.bmc.uu.se/~spoel
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