
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 highlevel 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 symmetryconstrained 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

