Error using msi2lmp tool for LAMMPS data file

Hello everyone,

I have .car and .mdf files from Material studio. I want to build a LAMMPS data file by using msi2lmp tool. I used two different class I forcefield. Here is what I did:

  1. I used cvff forcefield but I am getting an error as “unable to find mass for cao” where, cao is the atom type for Ca atoms in octahedral. I compared the atom types for both .car files and cvff.frc files and they do match. But I am getting the error anyhow. The code was:

./msi2lmp * -frc cvff > *.data

  1. I used clayff forcefield and getting the errors such as “unable to find equivalent type for ob”, “unable to find equivalent type for st”, “Unable to find bond data for st ob”. I went to the relevant section of the .frc files and provided the parameters and compared the .frc files with .car file. But still I am getting the error. The code was: