Dear GMX users,
I performed MD simulations of a system that consists of a polymer and amorphic silica. The silica structure was selected from INTERFACEFF database. I used the PBC condition along with all directions.
The simulations were completed without any problem. However, many inconsistent shifts occurred.
I have 2 questions.
- How can I treat this inconsistent shift?
- Is there any other silica parameter that can I use alternatively?