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.


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.


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