Ab Initio MD Simulations

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1

Hello Everyone,

Can we perform ab initio simulations in LAMMPS and if so then is any supporting document is available in LAMMPS portal?

2

Hello Everyone,

Can we perform ab initio simulations in LAMMPS and if so then is any supporting document is available in LAMMPS portal?

what LAMMPS can do is described in the LAMMPS manual. no feature gets added to LAMMPS without it being documented in the manual. thus if it is not in the manual, it is not available.

axel.

3

See these sections of the manual and example dirs:

https://lammps.sandia.gov/doc/Howto_client_server.html

https://lammps.sandia.gov/doc/Howto_couple.html

src/LATTE
examples/message
examples/COUPLE

Steve