[gmx-users] VACF

Mark Abraham Mark.Abraham at anu.edu.au
Mon Sep 26 14:54:05 CEST 2011

On 26/09/2011 9:57 PM, Prema Awati wrote:
> Hello users,
>                   I am trying to calculate VACF of cation and anion of 
> [hmim][tf2n] ionic liquid. I am getting some wierd plot which is 
> decaying along the axis. The jpg of this plot has been attached.Please 
> can someone assist me interpret this plot ; I know its simple but am 
> stucked.

The long-time behaviour is not interesting - look at the first 
picosecond. Also, as manual 8.5.1 hints, if you want to study short-time 
ACF behaviour, you need to sample data rather more frequently than the 
relevant time scales.


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