Dear colleagues,
Assume we have a system comprising atoms of two types. Non-bonded interactions
between them include electrostatic interaction and some unusual van der Waals
interaction given as a table of potential and force values. Is this (see below)
a valid way to set up such non-bonded interactions?
pair_style hybrid/overlay table linear 1000 coul/long 10.0
kspace_style pppm 1.0e-4
read_data data.some_system
pair_coeff 1 1 table table.vdw one_one
pair_coeff 1 2 table table.vdw one_two
pair_coeff 2 2 table table.vdw two_two
pair_coeff * * coul/long
Thank you in advance for the answers.
Dear colleagues,
Assume we have a system comprising atoms of two types. Non-bonded
interactions
between them include electrostatic interaction and some unusual van der
Waals
interaction given as a table of potential and force values. Is this (see
below)
a valid way to set up such non-bonded interactions?
why don't you just make a simple test using pair style lj/cut instead of table
and compare the result against lj/cut/coul/long?
then you could create tables from lj/cut (only) using pair_write and
do a comparison of lj/cut/coul/long to the hybrid/overlay setup with
pair style table instead of lj/cut.
if that works out, too, you have a solid confirmation to safely
assume, that your input will work as desired.
axel.