Dear mailing list,
Is it possible to let LAMMPS use two different potentials for the same atomic species ?
I explain better.
Suppose we have a potential that is the sum of two potentials of known shape, with no common parameter between them:
P(tot) = P1 + P2.
Let us suppose that P1 and P2 are implemented already in LAMMPS
(example:P1 = Tersoff; P2 = electrostatic interactions or lennardjones or whatever).
I would like to have
) the total energy of the atoms = E(P1) + E(P2)
) the total forces acting on the atoms = F(due to P1) + F(due to P2)
In my case:
P1 = referencefree meam (that I am implementing)
P2 = electrostatic interaction with variable charges (that I will implement soon)
So I need to know this in order to think the programming strategy accordingly.
In particular:

is this possible now ? Or should I implement it (since I need it) ?

if possible what is the syntax of the input file to make it happen ?

if possible should I take care of a particular way to implement the potentials to let this happen ?
Thank you very much in advance
Bests,
Daniele Scopece
Dear mailing list,
Is it possible to let LAMMPS use two different potentials for the same
atomic species ?
I explain better.
Suppose we have a potential that is the sum of two potentials of known
shape, with no common parameter between them:
P(tot) = P1 + P2.
Let us suppose that P1 and P2 are implemented already in LAMMPS
(example:P1 = Tersoff; P2 = electrostatic interactions or lennardjones or
whatever).
I would like to have
) the total energy of the atoms = E(P1) + E(P2)
) the total forces acting on the atoms = F(due to P1) + F(due to P2)
In my case:
P1 = referencefree meam (that I am implementing)
P2 = electrostatic interaction with variable charges (that I will implement
soon)
So I need to know this in order to think the programming strategy
accordingly.
In particular:
1) is this possible now ? Or should I implement it (since I need it) ?
it is possible now. in much more flexible ways even. you can use the
hybrid/overlay pair style for it.
2) if possible what is the syntax of the input file to make it happen ?
see the manual.
3) if possible should I take care of a particular way to implement the
potentials to let this happen ?
no. just follow the implementation of similar potentials.
axel.