QM/MM geometry optimization with QM region in constrained symmetry

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2:31:24 AM PST - Wed, Dec 7th 2011
Dear Marat, Thanks for your reply. I am just experimenting with methods of optimizing geometry of the solute molecule in solution. It would be nice if the symmetry could be constrained during the QM/MM optimization since this would help to reduce computational costs in the subsequent high-level calculations on the solute molecule. The physical thought is, if we observed the solution dynamically over a period of time, though the symmetry of the solute would be destroyed by the MM solvents at each instant, certain symmetry would still be preserved from a statistical point of view. According to my understanding of the QM/MM implementation in NWChem, such kind of symmetry-constrained optimization would be feasible after some modification of the source code. I just wonder which part of the code I should get started with. Peizhi

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