[lammps-users] Dear LAMMPS developers,

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Dear LAMMPS developers,

Thanks for your programming development. I have found LAMMPS from my friend two month ago. It is a very excellent MD code. It is very useful for our theoretical studies. We want provide some interatomic potentials to LAMMPS by other ab initio calculation program such as CPMD. Could I modify some of the source code, to couple LAMMPS and CPMD calculation?

Our plan as follows,

When LAMMPS need interatomic potentials for new compound or new structure, it ask CPMD for data, and then CPMD calculated and then translate to potentials form by a script code (developed by us), LAMMPS read this new potentials and continue its calculation.

Best wishes! Thanks for your reply!

Best Wishes!

Han Yan

Ph.D. Candidate
MOEMS Division
Wuhan National Laboratory for Optoelectronics
Huazhong University of Science and Technology
Tel: 13995503869, Fax: 027-87557074

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In principle you can do this. LAMMPS has a pair_style table which
reads in a tabulated list of energy/force as a function of distance.
It might be useful for what you want to do.

Steve