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Unformatted text preview: uncertainty less than 100 K. It is enough to estimate when the cell melts by visual inspection of the atom positions. Note that since the initial kinetic energy of atoms is set to twice the tem-perature, the cell may melt instantaneously (within 1 ps or so) before it has time to equilibrate to a given temperature. You can circumvent this by using initialT < desiredT and letting the temperature control set the cell to the correct temperature. Report the obtained melting temperature, compare the result to experiment and comment on the diFerence....
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This note was uploaded on 02/14/2012 for the course CSE 6590 taught by Professor Kotakoski during the Winter '12 term at York University.
- Winter '12