I have started with srd example input in lammps package 6 month ago.
I think srd command has disadvantages.
I want to know how i can define interaction between small particles as background solvent and big particles as solute particles and particles of a wall as membrane?
In in.srd.mixture/examples interactions between small particles and big particles are defined with pair_style lj/cut command.
I have problem with interations between small particles and wall particles. I defined repulsive interation with pair_style lj/cut command between small particles and wall particles as follows:
pair_style lj/cut 1.12
pair_coeff 2 3 1.0 1.0
But when i visualize dump file, i see small particles move thru wall. Seems small particles dont see wall particles at all. i expect when small
particles approach wall. they are repulsed by wall particles.
Regards
Samira
In in.srd.mixture/examples interactions between small particles and big particles are defined with pair_style lj/cut command.
I have problem with interations between small particles and wall particles. I defined repulsive interation with pair_style lj/cut command between >small particles and wall particles as follows:
pair_style lj/cut 1.12
pair_coeff 2 3 1.0 1.0
This is not correct. Interactions between
SRD and big particles are computed by fix srd,
not by a LJ potential. Interactions between
big/big particles (or big/wall particles in your case)
can be computed via LJ, but not big/SRD or wall/SRD.
Steve