Dear Siesta Users I am trying to run a molecular dynamics simulation for a bunch of H2O
Molecules. I chose the Tini =800 K and Tfin= 300 K my run starts normally for the first one or two steps. but after that a huge fluctuations in temperature appear, it reached a couple of thousands of Kelvin's i, tried many options but still the same problem, can anybody assist me in this problem? Thank you all, sufian
