> In case it's working, how can I make use of it? I am now trying to compute
> energy of a periodic, crystalline structure, where I "manually" create bonds
> across the PBC, but this results in disaster. Removing the bonds across the
> PBC makes it better, but I have no clue whether it's because
Hello all,
Please, what is the current status of the periodic boundary conditions in
UFF implementation? I saw PR in the version 3.
In case it's working, how can I make use of it? I am now trying to compute
energy of a periodic, crystalline structure, where I "manually" create
bonds across the PBC
