Molecular Simulations for teching Chemistry at Kristianstad University
The aim of the Project is to simulate simple chemical reactions in water and to produce movies of the movement of the molecules. Encymatic catalysis or ligand binding will aslo be simulated. These Movies and some thermodynamical averages will be used in Chemistry teaching at Kristianstad University. The method used will be Molecular Simulations using the MD/FEP program Q developed by Prof. Åqvist group in Uppsala which should already be compiled on Triolith as I understand.