Dear users,
I am sorry if this question has already been asked previously (though I found no related thread): is it possibile to run simulations with the ST2 water model using lammps?
The particular thing about the ST2 model is the uncommon smooth modulation function applied to the electrostatic potential… If it is not a default feature of lammps (which seems to be the case, but I might have missed something), has anyone ever modified the code to account for this?
Thank you very much in advance.
Best regards
Gyorgy
Dear users,
I am sorry if this question has already been asked previously (though I
found no related thread): is it possibile to run simulations with the ST2
water model using lammps?
The particular thing about the ST2 model is the uncommon smooth modulation
function applied to the electrostatic potential... If it is not a default
feature of lammps (which seems to be the case, but I might have missed
something), has anyone ever modified the code to account for this?
with LAMMPS the following rule exists: what you see (in the manual), is
what you get.
that said, many uncommon potential functions can be represented using the
table pair style.
axel.