[lammps-users] Tersoff

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.


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


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.