Dear Professors,
I am using LAMMPS to simulate doped quartz and would like to calculate the the number m of Qn in my simulation. The definitions of Qn are as follows:
A bridging oxygen is an oxygen atom that links two Si atoms. A non-bridging oxygen is an oxygen atom that is connected to only one Si atom. “n” is the number of bridging oxygens connected to a Si atom. For example:
- Q0 indicates that the Si atom has no bridging oxygen, meaning all oxygen atoms connected to this Si atom are not connected to any other Si atoms.
- Q1 indicates that the Si atom has one bridging oxygen, meaning one of the oxygen atoms connected to this Si atom is also connected to another Si atom.
- Q2 indicates that the Si atom has two bridging oxygens, meaning two of the oxygen atoms connected to this Si atom are also connected to other Si atoms.
- Q3 indicates that the Si atom has three bridging oxygens, meaning three of the oxygen atoms connected to this Si atom are also connected to other Si atoms.
- Q4 indicates that the Si atom has four bridging oxygens, meaning four of the oxygen atoms connected to this Si atom are also connected to other Si atoms.
Is there any command in LAMMPS that can help with this statistics?
Thank you!
LI