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On 10/14/2010 01:33 PM, Eudes Fileti wrote:
> Hi Florian, in fact I had already realized that it was possible
> to calculate the VACF without using the -m option (although this option
> was important for my calculations).
>
> I have not received any
Hi Florian, in fact I had already realized that it was possible
to calculate the VACF without using the -m option (although this option
was important for my calculations).
I have not received any attachment, have you send me something?
If necessary, please, send it to my email.
Following your sug
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On 10/12/2010 11:12 PM, Eudes Fileti wrote:
> Hi everybody, I'm trying to use g_velacc to calculate the diffusion
> coeficient for my solute.
> For this, I performed a simple simulation to test such tool.
>
> 1000 water molecules,
> NPT ensemb
Hi everybody, I'm trying to use g_velacc to calculate the diffusion
coeficient for my solute.
For this, I performed a simple simulation to test such tool.
1000 water molecules,
NPT ensemble
positions and velocities colected every 0.01ps
Gromacs 4.5.
However, once I run: g_velacc -f traj -s
Hi all,
I am trying to do velocity auto-correlation function(VACF) for the
'oxygen atom' present in a 63 Ang. cubic water box, simulated upto 500ps.
And the velocities are stored at every 5fs. While doing the
analysis(g_velacc), it got struck at 400ps, since if felt it is mainly due
to the mem
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