[gmx-users] equilibration of the simulated systems

Dallas Warren Dallas.Warren at monash.edu
Wed May 8 01:30:06 CEST 2013

That really depends on what property it is that you are interested in observing.  You need to observe the dynamics of the property of interest, see over what time frames it changes, then ensure that you simulation time is enough to cover it equilibrating or changing.

Catch ya,

Dr. Dallas Warren
Drug Discovery Biology
Monash Institute of Pharmaceutical Sciences, Monash University
381 Royal Parade, Parkville VIC 3052
dallas.warren at monash.edu
+61 3 9903 9304
When the only tool you own is a hammer, every problem begins to resemble a nail. 

> -----Original Message-----
> From: gmx-users-bounces at gromacs.org [mailto:gmx-users-
> bounces at gromacs.org] On Behalf Of Za Pour
> Sent: Wednesday, 8 May 2013 4:58 AM
> To: gmx-users at gromacs.org
> Subject: [gmx-users] equilibration of the simulated systems
>  Dear gmx users
> would you please tell me how I can be sure that my simulation time is
> long
> enough? is it appropriate way to use g_energy program and calculate
> total energy ?
>  thank you
> --
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