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 kelvins i,tried many options but i still has the same problem, can any body assist me in this problem? Thank you all,
sufian
