Dear all, I would like to know if SIESTA can be used to perform energy calculations on 166 atom based triglyceride molecule. I would like to bring a metal or metal oxide atom/molecule near a double bond of the triglyceride, relax the system and find out which metal or metal oxide atom cluster interacts best with double bond. Is SIESTA a good option to do this? If yes, How do I go about solving this problem. Could you please suggest some publications that have done SIESTA simulations for lipids?
Have a nice day! Regards, Varrun Ashok
