How are you handling the M sites which have mass 1e-16?
Agilio
Thank you so much for the reply. I am not sure what you mean by how I am I handling the M sites. I am using the same setting as the other atoms including the C atoms and the O atoms in the system. Do I have to use a different method for the M sites? I am nit familiar with them.
Visal
What do you think happens to the M sites, attached to harmonic bonds for example?
You are attempting a task that is too complex for your level of training in MD and in lammps.
Agilio