[lammps-users] Tersoff

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1

Dear all,

I want to modify the Tersoff potential function code. Then I need to know how I can calculate forces from Tersoff potential function.

Any help would be appreciated.

Arefe

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2

Arefe,

Please see the documentation on LAMMPS’s implementation of the Tersoff potential here:

http://lammps.sandia.gov/doc/pair_tersoff.html

And take a look at the source code in the “lammps/src/MANYBODY/pair_tersoff.cpp” file. Especially note the “PairTersoff::compute” function starting on line 76 of that file. Forces are accumulated on lines 144-149, 192-197, and 219-227.

Paul