Dear Prof. Dubbeldam,
Currently, I am running raspa with ZIF-7 structure, which has triclinic unit cell.
When I conducted energy minimization and NPT MD simulations using this structure with 'UnitCell 1 1 1' command, the program gave me good results as I expected.
However, as I changed the UnitCell command from 1 1 1 to 1 1 2 or other supercelled one, the program was just stopped, and the reason was strange coulombic interaction energy.
When I compared the energy contributions summarized in the output file, all other energies were multiples of those of unitcell except for 'Host/Host Coulomb energy'.
Can you help me to solve this problem?
Best regards,
Jeong Hyeon.