| 11:36:52 PM PST - Thu, Nov 14th 2013 |
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long range correction
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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.
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