Re: [ESPResSo-users] Question about simulation of water

[Dr. Jens Smiatek]

Dear Fei,

this is a well-known problem for solvent box equilibration.
Increase the initial distance between the water molecules and start with
a NVT simulation.
NVT allows you to find a somehow equilibrated structure with a wrong
density.
After that and under consideration of the final NVT snapshot, you can
probably perform some NPT without exploding pressure to achieve the
correct density.

Best regards,
Jens

On 09/29/2014 10:10 PM, Fei Zhang wrote:
> Dear All,
>
> I am doing a simulation of pure water using Espresso now. However,
> when I did the NVT simulation, the pressure always blow up. I used
> SPC/E water model and used rigid bond for the bond between O and H.
> Can anyone help me with this problem?
>
> The script is attached.
>
> Thank you.
>
> Fei


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Dr. Jens Smiatek

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University of Stuttgart
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