Periodic boundary conditions (PBC) in QM/M or ONIOM

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11:18:40 AM PST - Thu, Nov 29th 2012
Hello everyone I'm just wondering if anyone here knows whether or not I can apply periodic boundary conditions (PBC) in an QM/MM or ONIOM job using NWCHEM. As far as I know, PBC is not implemented in Gaussian software for ONIOM jobs. Thanks Morteza

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11:36:52 PM PST - Thu, Nov 14th 2013
long range correction
Hi Morteza, The following words taken from NWChem documentation, it seems we can not apply PBC to QM/MM system. Am I right? Long range interaction corrections Long range electrostatic interactions are implemented using the smooth particle mesh Ewald technique, for neutral periodic cubic systems in the constant volume ensemble, using pair interaction potentials. Particle-mesh Ewald long range interactions can only be used in molecular dynamics simulations using effective pair potentials, and not in free energy simulations, QMD or QM/MM simulations.