it will take a good amount of time as you will need to do a careful optimization of the LJ parameters, which is the most difficult aspect of the FF to optimize. I suggest you take the current model and do condensed phase simulations in different conditions for which experimental data is available. the absolute values for the empirical model may not be correct, but if you are getting the trends correct, that should be adequate for your needs.

alex


School of Pharmacy
University of Maryland
20 Penn Street
Baltimore, MD, 21201