Dear all,
I built the alpha quartz in material studio, then generated the data file by msi2lmp. The data file included the dihedral angles, but I cannot find the dihedral coeff in the BKS potential. I don’t know whether the data file is right (whether the dihedral angles exsited in alpha quartz). Can you give me some suggestions? Thanks very much.
best wishes
Jing Lu, Ph.D.
and Environmental Engineering
Harbin Institute of Technology
, Nangang District, , 150090
Dear all,
I built the alpha quartz in material studio, then generated the data file by msi2lmp. The data file included the dihedral angles, but I cannot find the dihedral coeff in the BKS potential. I don’t know whether the data file is right (whether the dihedral angles exsited in alpha quartz). Can you give me some suggestions? Thanks very much.
Check the BKS paper. That should state what is needed.
Axel
No angular terms in BKS. MS built the struct with a certain default config but it is your job to figure which info is needed for a given FF.
Carlos