Hi Sufian, How many molecules does your "bunch" contain? It's normal to have temperature fluctuations of ~T/sqrt(N), where N is the number of particles. Also I encountered non-physical temperature fluctuations when initial temperature of run was not equal to final temperature. Seems that Nose thermostat in Siesta is not capable to implement temperature gradients. And the final remark - if you want to model gas-liquid phase transition, Siesta might not be the right tool to do it, since it needs a big supercell and large simulation time.
Cheers, Andrey. > 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 >
