Re: [lammps-users] npt ea

[Steve Plimpton <sjplimp@gmail.com>]

This could be for many reasons, including the possibility
you are using red heart-shaped simulation boxes, rather than
orthogonal boxes, as in your image glyph below.

More likely, you have not equilibrated long enough or are
not adding pressure corrections if you are cutting off the
potentials, or have not used the right TIP3P params for
long-range Coulombics, etc.

Ahmed Ismail (CCd) has worked with TIP potentials
in LAMMPS and reproduced literature state points.

Steve

On Sat, Jun 12, 2010 at 7:38 AM, nahid khiabani <nahidkhiabani@yahoo.com> wrote:

Dear Friends I want to simulate TIP3P model of water molecule in NPT ensemble. I want to calculate some properties of water at consatant temperature and pressure but I don't know why the pressure of the system does not reach to my desired pressure. I run 60000 fs with the following fix fix 3 npt 293 293 100 xyz 1 1 1000  would you please help me? Thanks alot for your time and attention. Nahid

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