[Pw_forum] classical potential MD simulation

[Changru Ma]

Dear sakthi kumaran,

It's not possible to perform classical molecular dynamics in Quantum Espresso now. QE can do ab-initio molecular dynamics: Car-Parrinello Molecular Dynamics and Born-Oppenheimer Molecular Dynamics.

PS. Next time please take a few seconds to sign your post with your affiliation.

Best wishes,
Changru

On 19 Feb, 2011, at 07:28, sakthi kumaran wrote:

> Dear all,
>         Is it possible to compute the interaction between two capped nanotubes facing each other using classical LJ12 potential using Molecular dynamics technique in Quantum espresso.If possible what is the procedure for doing so.
>  
> Thank you guys in advance
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Changru Ma
SISSA & Theory at Elettra group
email: crma at sissa.it
tel: +39 040 375 8713 (Elettra)
      +39 040 378 7870 (SISSA)
http://www.sissa.it/~crma
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