Hi users,
for ionic liquid and water systems
I runned my systems using
pair_style lj/cut/coul/long/tip4p 11 12 11 16 0.1577 12.0
( here 11 12 11 16 are o_type, h_type,bond and angle type)
pair_modify shift yes mix geometric
Now, i want to know whether it works same as
pair_style hybrid lj/cut/coul/long 12.0 lj/cut/coul/long/tip4p 11
12 11 16 0.1577 12.0
pair_style shift yes
pair_coeff 1 1 lj/cut/coul/long * *
pair_coeff 1 2 lj/cut/coul/long * *
....
pair_coeff 1 12 lj/cut/coul/long * *
.............
pair_coeff 11 12 lj/cut/coul/long/tip4p * * ...
Finally, all I want to know is
lj/cut/coul/long/tip4p will work same lj/cut/coul/long if it find
the atom_type other than O_type nd H_typementioned in
lj/cut/coul/long/tip4p pir_style..
thanks a lot in advance
karthik kumar
Hi users,
for ionic liquid and water systems
[...]
Finally, all I want to know is
lj/cut/coul/long/tip4p will work same lj/cut/coul/long if it find
the atom_type other than O_type nd H_typementioned in
lj/cut/coul/long/tip4p pir_style..
yes, with one minor exception.
the /tip4p styles cannot use some
optimizations of regular lj/cut/coul/long.
since the time spent on water typically dominates,
this doesn't make a significant difference.
if you worry about speed, you should consider
using lj/cut/coul/long/tip4p/opt instead.
axel.
Hi Axel sir,
can we incorporate different lj cutoffs for
lj/cut/coul/long ( like 12 A)
lj/cut/coul/long/tip4p/opt ( like 8.5 A)
using only one pair_style lj/cut/coul/long/tip4p/opt
thanks in advance
regards
karthik kumar
Hi Axel sir,
can we incorporate different lj cutoffs for
lj/cut/coul/long ( like 12 A)
lj/cut/coul/long/tip4p/opt ( like 8.5 A)
using only one pair_style lj/cut/coul/long/tip4p/opt
steve already answered that question.
please read the documentation carefully.
axel.