Dear Saif, There is no difference, really. You compute the forces with ab-initio methods, and evolve the ions using Newton's equations with those forces. You had bad luck with the referee.
Alberto ----- El 10 de Jul 2018, a las 23:46, sullah [email protected] escribió: | Dear Alberto, | | Thank you very much for your answer. Once, we used "ab initio" in a | paper (using SIESTA) and one reviewer asked (badly insulted) to change | this. We discussed it in the light of Newton's equation, Car-Parrinello, | Born-Oppenheimer, Pseudopotentials etc, but our paper was accepted only | when we changed the AIMD to MD in the third round of review. Here, I | would take the liberty to ask you about the difference in MD between | SIESTA and the other mentioned code? | | Regards, | | Saif | | Em 05.07.2018 05:03, Alberto Garcia escreveu: | |> 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
