[CPMD-list] CLASSICAL MD WITH CPMD

[bala at jncasr.ac.in]

Hi Younes,
   I don't know if the CPMD code can do classical MD. I doubt it does. I
suppose that by "Classical MD", you mean "MD with empirical
potentials"? If yes, you do not need any pseudopotential.
   To perform classical MD of bulk argon, you could:
1) write your own code (within 200 lines). Allen & Tildesley has a
template that you could develop on.
2) use codes such as LAMMPS

Bala

> Dear CPMD USERS
>
> I am interested in doing a Classical MD with CPMD version 3.9.1, I changed
> the MOLECULAR DYNAMICS CP to MOLECULAR DYNAMICS CLASSICAL but I recieved
> two warnings 1) Born Openheimer 2) FORCE FIELD  so would you please:
>
> - tell me if I have to use any special kind of pseudopotentials
>
> - send me a sample of classical md input file so I can edit that according
> to my case of study.
>
> (I am studying  a bulk system of Argon)
>
> Yours Sincerely
>
> Younes Ansari
>
>
>
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