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[ESPResSo-users] Question about simulation of water

From: Fei Zhang
Subject: [ESPResSo-users] Question about simulation of water
Date: Mon, 29 Sep 2014 16:10:44 -0400
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

Attachment: nvt_water.tcl
Description: Tcl script

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