[gmx-users] snap shot

[Mark Abraham]

On 8/10/2011 5:21 AM, Nilesh Dhumal wrote:
> Hello,
>
> I have a system with 128 emi (cations) and 128 Cl (anions). I run the
> simulation for 20 ns.
>
> I want to save snap-shot at 5ns, 10ns, 15ns and 20ns.

So you need a suitable combination of nstxout and post-processing with 
trjconv.

> I don't want to save snap shot for 128 ion-pairs. How can I take average
> over 128 ion pairs and save snap shot for a single ion pair.

I don't understand what you want to do.

Mark

> Basically I want to use classical md geometry for quatum chemical
> calculation.
>
> I am using Gromacs 4.0.7 version.
>
> Thanks
>
> Nilesh
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