sample

分子动力学模拟程序

A test sample to simulate 4 NaCl ion pairs dissolved in 248 water
molecules. Output (which takes about 1.3M) is compressed.
The output is large because level of output was set to "5", which
gives a line per each MD step; then output data for RDF amd TCF take some
place. Simulation time is 60 ps. Note, that this is NOT enogh to get 
some properties of the solution, for example, the ion-ion radial
distribution functions. Note also, that molecular dynamics trajectories
are principally unstable, and specific values of physical quantities
at each time step may be different while running the program on different
machines. However, final averages must agree within the statistical error of 
the simulation.