[gmx-users] TIP4P equilibration

Aranha, Michelle maranha at vols.utk.edu
Fri Jan 16 22:19:12 CET 2015


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,

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