Hi lammps-users,
I want to use the hybrid GCMC+MD simulation to simulate the adsorption of methane in silica nanopore. I want to know how to perform the GCMC+MD. Is the “fix gcmc” in the front of “fix nvt” right? or the “fix nvt” in the front of “fix gcmc”. Whether this two different simulations give the same result or not ? Anyone could give some suggestions? It is important for me. Thank you in advance.
Best Regards,
Dongbo Wang
Hi lammps-users,
I want to use the hybrid GCMC+MD simulation to simulate the adsorption of methane in silica nanopore. I want to know how to perform the GCMC+MD. Is the “fix gcmc” in the front of “fix nvt” right? or the “fix nvt” in the front of “fix gcmc”. Whether this two different simulations give the same result or not ? Anyone could give some suggestions? It is important for me. Thank you in advance.
it doesn’t matter in which order you issue fix gcmc and fix nvt, since those are called at different points during the MD time step progression.
you can easily confirm this, by setting up some simple test simulations. this is something that you should be doing anyway, since what you are trying to do is not trivial, so figuring out some basics and reproducing known results is good practice and worth the time and effort.
axel.