tip4p

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.