[gmx-users] (no subject)

[Kingsley Theras Primus Dass .]

Thanks for the answering
I have doubts , because in the gromacs manual , they have mentioned that ,
the application of Essential dynamics is also to enhance the sampling with
respect to usual MD. So, i want to make sure whether my understanding about
ED is correct or not ?


On Oct 19, 2017 5:46 AM, "Dallas Warren" <dallas.warren at monash.edu> wrote:

> Essential Dynamics = extracts the correlated motions of proteins to
> understand the motions that are most fundamental to the activity of
> the protein (http://www.gromacs.org/Documentation/How-tos/
> Essential_Dynamics)
> Accelerated MD = enhanced-sampling method that improves the
> conformational space sampling by reducing energy barriers separating
> different states of a system
> (http://www.ks.uiuc.edu/Research/namd/2.9/ug/node63.html)
>
> Found via a quick search.
>
> From those quick definitions, they do two different things.
> Catch ya,
>
> Dr. Dallas Warren
> Drug Delivery, Disposition and Dynamics
> Monash Institute of Pharmaceutical Sciences, Monash University
> 381 Royal Parade, Parkville VIC 3052
> dallas.warren at monash.edu
> ---------------------------------
> When the only tool you own is a hammer, every problem begins to resemble a
> nail.
>
>
> On 17 October 2017 at 21:16, Kingsley Theras Primus Dass .
> <105726107 at gms.tcu.edu.tw> wrote:
> > Hi all,
> > I have a very basic question about essential dynamics. I want to know
> > whether essential dynamics function is similar to Accelerated MD ? Or
> > essential dynamics is different from Accelerated MD ?
> >
> > Thanks in advance.
> >
> > Kingsleg Theras
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