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RASPA => Input files and parameters => Topic started by: jeonghyeon on December 25, 2019, 09:34:18 AM

Title: Error while using supercelled structure
Post by: jeonghyeon on December 25, 2019, 09:34:18 AM
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.