A problem related to msi2lmp

Dear All,

Now I want to make some molecular dynamics simulation related to minerals like quartz, kaolinite, with LAMMPS and CLAYFF forcefield. Firstly, the molecular structure is built with Materials Studio, and the GULP module is employed to assign the CLAYFF force field and atom type. Then I export the .car and .mdf files. However, when I produce the LAMMPS data file with msi2lmp tool, I meet an error:

You need to update parameters in clayff.frc file.

For example, write the followings in the sections of clayff.frc

#equivalence cvff

1.0 1 st st st st st st
1.0 1 ob ob ob ob ob ob

#auto_quivalence cvff_auto

2.0 18 st st st st st st st st st st
2.0 18 ob ob ob ob ob ob ob ob ob ob

#morse_bond cvff

2.3 23 st ob 1.6650 98.2000 2.0000

#quadratic_bond cvff

2.1 28 st ob 1.6650 392.8000

#quadratic_angle cvff

2.3 23 st ob st 149.8000 31.1000
2.3 23 ob st ob 113.1000 42.3000

#torsion_1 cvff_auto

2.0 18 st ob st ob 0.3000 3 0.

This is an example. Match the correct parameters for st and ob from cvff.frc.

C.W. Jang