MadSci Network: Physics |
If I correctly understand the description of what you are doing, I think there is a fundamental problem in your simulation constraints. It does not make sense to simulate melting in a constant desnity ensemble, because the densities of the coexisting solid and liquid are different. People who do molecular dynamics simulation of melting (I am not such a person, but I have done a little simulation work) typically work in a constant *pressure* ensemble, since that variable is the same in the coexisting phases. Since it sounds like you are at a university (and therefore should have access to literature), I will give a few recent references of people who have published MD studies of melting for simple fluids; you can see these papers for more hints on how to do it: J. Solca et al., J. Chem. Phys., 108, 4107 (1998) H.L. Tepper & W.J. Breits, J. Chem. Phys., 115, 9434 (2001) S.N. Luo et al., J. Chem. Phys., 120, 11640 (2004)
Try the links in the MadSci Library for more information on Physics.