Dear all,<br>I'd like to be able to change the charge of a molecule in my Universe. For example, suppose I created an universe of 128 molecules of water, equilibrated and at a certain density. Now I want to perform a MD and, every 200 steps, take a snapshot of the systems, select one or more molecules, change the charge parameter of the FF and calculate the potential energy. Is it possible ?
<br>How can I change the charge of a molecule, once I've created the Universe ?<br><br>Bests<br>Davide<br>