Annealing with NPT_F

Axel akoh... at gmail.com
Thu Dec 6 17:22:52 CET 2007



On Dec 6, 11:16 am, Teodoro Laino <teodor... at gmail.com> wrote:
> Hi Rad,
>
> the annealing is only affecting the particle velocity at the moment..
> I can extend it also to the barostat/thermostat, but it would then
> require an extensive
> testing from your side to check really whether it works or not..

actually, it would be much better to have damped dynamics instead
of annealing. unless one wants to study high temperature/pressure
phase transitions, it may be worth considering to simply do a series
of calculations at fixed volumes and then fitting the resulting
energies to an equation of state. much faster and much more reliable.

moreover, rad, you didn't mention what force eval method
you want to use. last time i checked, not all did support
computation of the stress tensor and thus NPT would not work.

cheers,
    axel.



>
> let me know
> teo
>
> On 6 Dec 2007, at 16:32, Rad wrote:
>
>
>
> > Hi,
>
> > Is it possible to do temperature annealing with NPT_F to simulate
> > variable cell minimization? If so what would be an acceptable
> > annealing parameter?
>
> > Rad


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