[lammps-users] Bonding coefficients in restart2data

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1

It appears the restart2data tool incorrectly reorders the columns of the class 2 Dihedral, EndBondTorsion, and AngleTorsion coefficients.

Also data.py in pizza.py doesn’t handle data files with class 2 bonding information. I just added the keywords to the list (file attached) and it appears to work. Is anything else needed?

Thanks,

James

P.S. The logic in data.py can be hard to follow if the editor happens to display tabs as 4 spaces. Might be good to only use spaces (or tabs) for indentation.

dataCls2.py (11.4 KB)

2

Posted a Pizza.py patch for the latter issue and a LAMMPS patch
for the former. You were right on both counts. Let me know
if this fixes the problems.

Steve