Dear Chol-Jun Yu,
Siesta can do this kind of molecular dynamics simulations.
In the input fdf file you should include the following options:
WriteMDhistory
WriteMDXmol
At the end of the simulation there will be two output files:
SystemLabel.MD - contains positions and velocities at every time
Dear SIESTA users,
I would like to ask whether we can get the reasonable results of metal
alloy liquid (at high temperature, e.g. 1500 K) by using SIESTA or not.
I want to compare the radial distribution function g(r) and structure
factor S(q) between classical MD (EAM-MD) and ab initio MD.
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