Verifying data acquired from a molecular dynamics simulation This question is about verifying a system simulated with MD. I am currently building a model of a two phase gas-liquid system, where I initially have $\ce{N2}$, $\ce{CO2}$, $\ce{Ar}$, $\ce{He}$ and $\ce{CH4}$ in the gaseous phase and $\ce{Na+}$ with $\ce{Cl-}$ in an aqueous phase, which is modeled with TIP3P water. The most abundant component of the gases is $\ce{N2}$, which comprises over 95% of the gas.

I have a certain, non-ambient $p/T$ setting with a relatively high pressure (30-40 kbar). My idea is to study partition coefficients using molecular dynamics in multiple different $p/T$ settings. I'm currently using OPLS/AA force field which models intramolecular potentials with harmonic potentials and intermolecular potentials through Ewald-summation and LJ-612 -potential.

Currently I have just equilibrated the system, so that $p,T,V$ and $E$ do not fluctuate much. Before moving onwards with this system, I would like to verify that it produces reasonable data which is on par with other classical computational simulations.

I have noticed that there are not many papers which have focused on a system similar to mine, and I'm probably not going to be able to find an exact match in which to compare to. So, while I've been looking through the literature, I've looked at the following parameters to get a feeling of how well the system is behaving:


Radial Distribution Functions (RDF).
Partition Coefficients of the gases.
Long term behaviour of the system (no odd behaviour such as crystal forming etc.).
Densities of phases ($\rho_{\text{gas}} &lt; \rho_{\text{liquid}}$)


So far these have all been quite reasonable. Are there any other standard methods and/or values that I should be looking at? I am obviously constantly reading through literature to find other results for comparison.
With the simple molecules in your system, using the Gibbs Ensemble Monte Carlo would be the way to go. Each phase gets its own simulation box, and particles are swapped back and forth until equilibrium is reached.

Cassandra, DL_MONTE and other programs can do this easily for you. Once equilibrium is reached you can sample each box in the NVT or NPT ensemble at that composition.