To clarify, what Siesta and all the other mentioned packages do is really “ab-initio molecular dynamics”, as opposed to “molecular dynamics with classical or effective potentials”.
Alberto > On 3 Jul 2018, at 01:24, sullah <[email protected]> wrote: > > Dear Najmeh. > > In SIESTA, you can perform MD by solving Newton's equation (by treating > electrons quantum mechanically while nuclei classically). > > https://departments.icmab.es/leem/siesta/zcam14/Talks/MVFdezSerra-MD.pdf > > Everything is well explained in the above link. > > But if you really need ab initio molecular dynamics, you can search for other > DFT Packages, such as CPMD, AIMD, VASP, CASTEP, CP2K etc. > > Best, > > Em 02.07.2018 07:54, Najmeh Honari escreveu: > >> Dear siesta users, >> >> I want to perform ab initio molecular dynamics (AIMD) calculations using the >> Nose-Hoover method to check the stability of a functionalized structure.Can >> you please guide me in how to do this ? >> >> >> Regards, >> Najmeh Honari > >
