[lammps-users] Andersen-Parrinello-Rahman dynamics

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1

Dear users,

in the manual of LAMMPS, I can't find how to perform the Andersen-Parrinello-Rahman (HtN: isoenthalpic, isotension) dynamics in LAMMPS. Maybe this dynamics is the same to NPH ensemble dynamics, but I am not sure because there are only Nose-Hoover method in LAMMPS.

Chol-Jun

2

LAMMPS doesn't have that integrator. Someone would have
to add it. NPH is like NPT without the T control (just pressure.

Steve

3

Dear Steve,

in the paper, D.Y. Sun, M. Asta, J. J. Hoyt, PhysRev B69,024108 (2004) (http://prola.aps.org/abstract/PRB/v69/i2/e024108), the authors wrote they used DYNAMO and PARADYN, which are the preceding code of LAMMPS. There they wrote also, like this;

"A refined estimate of T_M is then derived employing Andersen-Parrinello-Rahman dynamics with no imposed temperature thermostat."

So I thought LAMMPS has such integrator?

Best wishes,
Chol-Jun

Steve Plimpton wrote:

4

DYNAMO and Paradyn did I guess, but not LAMMPS. I don't recall
if it was a box-shape chaning barostat (tilt) in Paradyn or just the size.

You can download Paradyn from my WWW site.

Steve

5

Paradyn just has the box-size changing barostat. The box remains a
parallelepiped.

Jon Z.