[lammps-users] code to find a vector thru a PBC

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1

Hello,

I am writing a command class to quickly approximate the energy barrier
for a vacancy-neighbour swap, assuming the saddle point to be along a
straight line between vacant site and neighbour site.

This involves manually placing the swapping atom along a vector
between the two sites. I want to know how lammps would work out this
vector, including PBCs (or just direction to the code).

Thanks
Andy Ballard

2

All the box info (periodicity, box size, etc) is the Domain
class - your command would have to get info from that
class and figure out the vectors you want.

Steve