Hello,
I have a simple question. Is it possible to modify the lj/cut potential in lammps. Lammps has the following lj potential .
4epsilon((sigma/r)^(12)-sigma/r)^(6)).
Is is possible to modify the powers 12 and 6 and use different powers. Also, is it possible to use sigma1 in the first expression-one with power 12- and sigma2 which is multiple of sigma1 is the second expression -one with power 6-. If so. what command shall I use or what part of the documentation shall I follow.
Regards,
Ahmed Sengab
Hello,
I have a simple question. Is it possible to modify the lj/cut potential in
lammps. Lammps has the following lj potential .
4*epsilon*((sigma/r)^(12)-sigma/r)^(6)).
Is is possible to modify the powers 12 and 6 and use different powers. Also,
is it possible to use sigma1 in the first expression-one with power 12- and
sigma2 which is multiple of sigma1 is the second expression -one with power
6-. If so. what command shall I use or what part of the documentation shall
I follow.
you would have to either modify the lammps source code and create a
new, correspondingly customized pair style (see
http://lammps.sandia.gov/doc/Section_modify.html )
or you should create tabulated versions of the particular potentials
you want to use in combination with pair_style table.
in case of the latter, i strongly recommend to start testing you
tabulation parameters against the existing lj/cut style to make
certain that your tabulation properly reproduces an analytical
potential with sufficient accuracy (which is a non-trivial).
axel.