[DFTB-Plus-User] Info regarding setting up MD calculations!

[Ben Hourahine]

Hello Prakash,

the pbc set of parameters has all of the interactions, so first construct
an approximate geometry for your molecule, then relax the geometry
to its lowest energy (see the examples in the autotest directory
autotest/geoopt and the section on the manual on conjugate gradient).
Then, using the final geometry obtained, and depending on what you
want to calculate set up an MD run (again see the examples in the
autotest directory autotest/md and the section on the manual).

Do you need constant energy or temperature during the simulation (NVE
or NVT in the manual)?

Regards

Ben

prakash jha wrote:
> Hi!
>         I am a new user of DFTB-plus. I would like to set up and learn 
> about MD simulations in DFTB. Could you please let me know where I 
> could find detailed information about it?
> Let us say I would like to simulate C2F2H4. Could anyobdy help me in 
> doing that.
>
> Thanks
> prakash
>


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     Dr. B. Hourahine, SUPA, Department of Physics,
   University of Strathclyde, John Anderson Building,
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