Which range is acceptable between ab initio and empirical interaction energies of model compound and water? Based on the parameter sets of“alpha-D-glucopyranose”, I built the parameter sets of “beta-D-galactose” with the only change of IC, and got the interaction energies between galactose and water, the largest difference between ab initio and empirical interaction energies is up to about 1.5kcal/mol, are they OK? in my opinion, the atomic partial charges and parameters of glucopyranose should be suitable for galactose, but this big difference let me worried, should I optimized them? Thanks a lot!
Last edited by alex; 04/22/04 05:25 PM.