Hi,
I have been using lj/cut pair style for non bonded interactions. If I would like to use a truncated, shifted LJ potential, what kind of pair style do I need to use?
Thanks
Venkat
Venkat,
To do shifted LJ potential, use the following command:
pair_modify shift yes
with lj/cut pair style.
"The shift keyword determines whether the
Lennard-Jones potential is shifted at its cutoff to
0.0. If so, this adds an energy term to each pairwise
interaction which will be printed in the thermodynamic
output, but does not affect atom dynamics (forces).
Pair styles that are already 0.0 at their cutoff such
as lj/charmm/coul/charmm are not affected by this
setting."
Paul
--- Venkat Padmanabhan <[email protected]...>
wrote:
Hi,
I have been using lj/cut pair style for non bonded
interactions. If I would like to use a truncated,
shifted LJ potential, what kind of pair style do I
need to use?Thanks
Venkat---------------------------------
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