Hello everybody,
I have a cylinder constraint in my system, and I have a polymer of length 100 and 100 counterions in it. The charge of each monomer is -1 and the charge of each counterion is +1. There are 6-12 LJ interactions between all the particles and 3-9 LJ interactions between all the particles and the cylinder. The LJ parameters are:
particle_sigma 1.0
particle_epsilon 1.0
particle_cutoff 1.12246
particle_shift 0.25
constraint_sigma 1.0
constraint_epsilon 1.0
constraint_cutoff 0.858374
constraint_shift 0
There are also FENE interactions between the monomers with following parameters:
bond_K 5.833
bond_rcut 2.0
I want to warm up my system. During warm up I want to cap the LJ potential between the particles but not
between the constraint and the particles, when I do so, I face the following error:
bond broken between particles....
(If I cap all the interactions it runs well.)
I've changed the FENE parameters but it didn't help. I don't know how to solve this problem. I would appreciate if someone could help me.
Thank you,
Best,
Roya