Re: [SIESTA-L] how to set the ensemble for the MD simulation in siesta

[Vasilii Artyukhov]

See the MD.TypeOfRun input variable, all four usual ensembles are there.

2010/1/7 csucai <csu...@gmail.com>

>  Hi, all
>        I want to perform the ab initio molecular dynamics in siesta, but i
> can't find how to set the parameters for the ensmeble in the
> Siesta-Uer's Guide.
> Who can tell me how to set the parameters for the ensemble in the MD
> simulations.
> Thanks in advances....
>
>                                                liangcai
> 2010-01-07
> ------------------------------
> csucai
>