You
may run either molecular dynamics or Monte Carlo for this assignment.
Option
1: Molecular Dynamics
1.
Create
the input file and run a 20 ps MD simulation using DISCOVER.
2.
Examine
the output energy and energy fluctuations in the output file. Make a statement about how this energy and
these fluctuations relate to the internal energy of vaporization and heat
capacity, respectively.
Perform
analysis using DECIPHER.
3.
Report
the diffusion coefficient.
4.
Plot
the three radial distribution functions O-O, O-H, and H-H.
5.
Plot
the dipole autocorrelation function.
6.
Discuss
these results briefly.
Option
2: Monte Carlo
1.
Download
and compile the Monte Carlo NVT simulation program called h2o.
2.
Perform
106 steps of Monte Carlo (the default for the h2o code) at three
values of the reduced temperature in order to obtain an estimate of the heat
capacity.
3.
Compare
the heat capacity estimate based on fluctuations with that obtained in 2. Briefly discuss the issues present in
computation of the heat capacity using various approximations.
4.
Plot
the O-O radial distribution function.
Based on the article by Pangiotopoulos et al. discuss the accuracy of
the results.