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Department of Chemistry and Chemical Biology |
Questions and problems?%%%Is it possible to get energies of interaction between different groups of atoms (defined using group input for example) and include polarisation effects?There's no way to get strictly pairwise interactions out of a non-additive run. These effects are intrinsically many body, so one can't assign a pair interaction to any specific pair. Note: algorithmically, global polarization is calculated first and then the energy is calculated in a pairwise manner, so one could in principle apply group analysis to the second stage, where the resulting energies would be "for the internally polarized system" or some such. Web Masters <webadmin@www.amber.ucsf.edu> Last modified: Mon Nov 13 17:38:40 PST 1995 |
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