Regarding conversion of data file for non-orthogonal simulation box

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.

I think the issue here is that the msi2lmp conversion
tool does not support non-orthogonal boxes. It is
an older program. Someone would need to update
it to produce the non-orthog boxes and atom coords
that LAMMPS now accepts as input.

I know a couple of users have commented on upgrading
this conversion program before - maybe they can
chime in or you can search the mail list archives for
their names.

Steve

Found out that someone at Sandia has modified
msi2lmp to work with triclinic (non-orthog) boxes.
So please contact Stephanie (CCd) for that version,

We will release it in main LAMMPS sometime soon.

Steve

Dear Steve,
Thanks for your help. I also mailed last week Stephanie Teich-McGoldrick <[email protected]…24…>.
I am still waiting for reply.
But I am not sure whether this Stephanie is same as you provided in your reply. But now I will mail to [email protected]…3….

Thanks and regards,
Ratan Mishra