Dear lammps users, I have simulated the adsorption between a nanoparticle and a protein. What I need is that the bond inside particles be free in both particles to break during the adsorption. I have used the pair style hybrid “tersoff lj/charmm/coul/long”. I also have used these below commannds. Bond style harmonic Angle style charmm Dihedral style charmm Improper style harmo…

ABHISHEK KUMAR <abhishek2000ka@gmail.com> visibility_off Sun, Jun 13, 6:54 PM (23 hours ago) to lammps-users Dear LAMMPS users, I am using the 7Aug19 version of LAMMPS. The molecular geometry for cubic tip4p/ew water box with a flat silicon surface was generated using Moltemplate. While running the simulation I am not getting any error but when I changed…

Is this an appropriate way to Get energy and force double Dimer::GetForceAndEnergy() { update->minimize->init(); update->minimize->setup(); double tempEnergy = update->minimize->einitial; update->minimize->cleanup(); return tempEnergy; } I wanted to use the energy_force() but it is in accessible. Thank you, Alec 2 posts - 2 participan…

Dear LAMMPS users: I have this system of a polymer blend with two types of identical polymers (150 polymer A chains and 150 polymer B chains). All polymer chains are of equal size, consisting of 30 monomers each. I am trying to study the phase separation between them and was trying to calculate the radial distribution function for two cases: between polymers A and B and between po…

I appreciate the further explanation, that helped understand a bit more what I need to do 1 post - 1 participant Read full topic

I made a DPD simulation using pair_style hybrid dpd with srp: … units lj atom_style angle … pair_style hybrid dpd 1.0 1.0 12345 srp 0.8 * min exclude yes pair_coeff * * dpd 25.0 1.5 1.0 pair_coeff * * srp 25.0 0.5 pair_coeff 1 1 dpd 25.0 4.5 1.0 pair_coeff 2 2 dpd 25.0 4.5 1.0 #explicit solvent pair_coeff 1 2 dpd 20.0 4.5 1.0 pair_coeff 1 3 none pair_coeff 2 3 none pa…

I made a DPD simulation using pair_style hybrid dpd with srp: … units lj atom_style angle … pair_style hybrid dpd 1.0 1.0 12345 srp 0.8 * min exclude yes pair_coeff * * dpd 25.0 1.5 1.0 pair_coeff * * srp 25.0 0.5 pair_coeff 1 1 dpd 25.0 4.5 1.0 pair_coeff 2 2 dpd 25.0 4.5 1.0 #explicit solvent pair_coeff 1 2 dpd 20.0 4.5 1.0 pair_coeff 1 3 none pair_coeff 2 3 none pa…

Dear All, I am new to modeling Hydrocarbons and using Reaxc to model chemical bonding. I used an online tool to create a chain, and using these atom coordinates; I wanted to simulate the chain and get its density and check the force-field with this measurement. Unfortunately, I couldn’t use the NPT ensemble as the simulation breaks after a couple of thousands of time steps. I have…