Hello every body,
As I said before I have a cylinder constraint with 40 polymers of 100 length and 4000 counterion and 400 salt ions in it.
There are WCA interactions between all the particles with each other and all the particles with the constraint. I want to cap the lj interactions and I have 2 questions:
1. Is it necessary not to cap the LJ interactions between all particles and the cylinder or it is optional?
2. I used the following code for forcecapping and I got the error: bond broken between particles....
inter forcecap individual
for {set i 0} { $act_min_dist < $min_dist } {incr i} {
set capradius [expr 1.0 - 0.5*$i/10.0]
for {set k 0} { $k <= $max_part_type } {incr k} {
for {set j
$k} { $j <= $max_part_type } {incr j} {
inter $k $j lennard-jones $particle_epsilon $particle_sigma $particle_cutoff $particle_shift 0 $capradius
}
}
integrate 10000
set act_min_dist [analyze mindist]
}
I would appreciate if anyone can help me.
best,
Roya