Car–Parrinello molecular dynamics

Car-partinello molecular dynamics (CPMD) is a type of computer simulation that can help scientists study the behavior of molecules in a very detailed way. It works like this: You start by entering information about the molecules you are studying, such as their size, shape and charge. Then, CPMD uses math and computer power to simulate the behavior of the molecules over time. It can look at how the molecules move, interact and change over time, giving scientists a better understanding of how molecules work.