I have utilized lammps simulate the mass transfer of solute molecules across interface. However, there are some phenomenon which I am very confused: Through visualizing observation of simulation results, the all particles stopped moving after running for 30,000 steps. Why did this happen? I looked through a lot of materials but could not find a solution.
In addition, I found that when I removed the fix GCMC command, the particles kept moving without any problems.I think the problem is that the fix GCMC command is not properly used
Could anyone should give me some advice?
With Regards !
To keep the mass transfer of solute molecules across interface at steady rate, a source region and a sink region having the given solute concentration were applied in NEMD simulations. At the beginning, solvent A and solvent B were placed in the simulation box, and an interface region parallel to the yz-plane appeared due to the immiscibility between liquid A and B. To keep the given solute concentration in the source and sink region, during the NEMD simulation process we regularly performed Monte Carlo move of exchanging molecule identity between solvent A and the solute in the source region and that between solvent B and solute in the sink region
Here’s a simple example input script for fix gcmc (see below).