Conversion of data.classs2 file for non-orthogonal simulation box

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1

Dear Lammps users,
I have mono-clinic simulation box. I want to use lammps for
calculation of adsorption energy. Presently I have created the car and mdf file
from Material Studio software. But I am unable to convert to data.class2 file.

2

Dear Lammps users,
I have mono-clinic simulation box. I want to use
lammps for
calculation of adsorption energy. Presently I have created the car and mdf
file
from Material Studio software. But I am unable to convert to data.class2
file.

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The error message:
/home/ratan/LAMMPS/msi2lmp_gcc32.exe gyp_010_bulk -print 2 -class II -frc
/home/ratan/FF/pcff_metal.frc

Running Msi2lmp.....

Forcefield file name: /home/ratan/FF/pcff_metal.frc
Forcefield class: 2

Reading car file: gyp_010_bulk.car
The system is not rectangular- LAMMPS can't handle it!!
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Please suggest me how to run non-orthogonal simulation boxes. As I am

this is explained in the documentation.

already facing problem in the conversion
of data file from the car and mdf file.

that is due to the fact that the msi2lammps tool
predates the support for non-orthogonal boxes in lammps.
you will have to implement that functionality into
msi2lammps first, or write your own tools to
generate data files for non-orthogonal boxes in lammps.

cheers,
    axel.