Slide 10 of 18
Here we list some of the ways in which we tried to validate the force field for silica glass.
Neutron scattering data indicates that the Si-O and O-O distances are accurate to about 0.01A. The next three peaks which are a function of bond angles are about 0.1 A too long.
Bulk Modulus--Garofalini was 100 Gpa--not properly representing stiffness
Bond Angle--Garofalini is 155--paramaterized that way
Coordination--Garofalini O about 98%