msi2lmp tool

Respected Sir,
I got .car and .mdf files from Materials Studio which I want to convert to Lammps data file. I have used the same forcefield cvff in Materials studio and cvff.frc file in msi2lmp tool for converting MS output files to lammps. I got the following errors.

Get parameters for this molecular system
Unable to find bond data for cp o

How can we remove these errors?

Yours sincerely,
Parag Kanitkar.

The error seems self-explanatory - it's not finding
some needed params in the ff files. Stephanie
may wish to comment.


Hi Parag,

I have not used the cvff.frc force field and am not familiar with its
implementation. However, I can suggest some steps to work through to solve
the problem.

1. Check that you have correctly typed the atoms in Material Studios
2. Does the cvff force field paper indeed specify bond values between atom
type cp and type o, or is this bond an artifact of your original system
3. Look through the code for msi2lamps. This error is occurs in
GetParameters.c. I would add is some print statements to trace this error
and how the cvff.frc file provides data to the code. Perhaps it might be
easiest to trace a bond that works correctly and then look at how the cp/o
bond isn't working.