[gmx-users] TIP4P equilibration

[Mark Abraham]

Hi,

What does the diff tool tell you about the number of water molecules you
have in each case, and the contents of your .mdp file in each case?

Mark

On Fri, Jan 16, 2015 at 10:19 PM, Aranha, Michelle <maranha at vols.utk.edu>
wrote:

> Hi,
>
> I have a box of water 6nm * 6nm * 14nm,  minimized and subsequently
> equilibrated in NVT. After NVT equilibration when I equilibrate in NPT
> using Berendsen Barostat to 1 bar and 300 K trying different Tau-P values,
> the system's volume keeps increasing and the density of the system rapidly
> decreases causing the water to form clusters.
> I follow the same protocol on a smaller box 6 * 6 * 8 and it works well.
> How can I fix this, I have tried using different delta t for the
> simulation?
>
> Best regards,
> Michelle?
>
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