[gmx-users] (no subject)

Dallas Warren dallas.warren at monash.edu
Wed Oct 18 23:45:51 CEST 2017

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

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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