[gmx-users] Locally Enhanced Sampling

[Ran Friedman]

David van der Spoel wrote:

> 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?

Roughly, it samples part of the system of interest during a simulation 
by making multiple copies of this part only, hence the name.

>
>> 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!
>>>
>>
>>
>
>


-- 
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Ran Friedman
http://bioinfo.tau.ac.il/~ran
Laser Laboratory for Fast Reactions in Biology
Department of Biochemistry
Faculty of Life Sciences
Tel-Aviv University
Tel. +972-3-6409824
Fax. +972-3-6409875
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