GEMC simulation results for custom Helium potential

Eliseo,

Thank you for the response. Here are my thoughts regarding the two methods:

1) Yes, a neighbor list is definitely a good way to go. If you already have some code that would be useful for this, then I would certainly like to take a look at it. What would be the best way for you to share that with me? I guess I assumed that Cassandra already implemented a neighbor list, but is that not the case? From what I remember, neighbor lists are less common in Monte Carlo codes than Molecular Dynamics because of regrowth, insertion, and deletion moves. Is that why Cassandra does not use a neighbor list and instead stores the pair_nrg_array?

2) So essentially triad_nrg_array would be an NxNxN matrix? Do you have any concerns with regards to memory and speed if N >> 1000? As far as the implementation, are there any simplifications that we can make considering we only have one molecule type and that molecule consists of only a single atom (Helium)? Also, do we need to add two loops or just one? I thought we already have a double loop which goes over all pairs of interactions, so it seems like we would only need one additional loop. But perhaps I am misunderstanding your explanation. To address my confusion, can you briefly define what ispecies and nspecies represent? For example, a simulation with united-atom representations of 100 propane molecules and 50 butane molecules. Is nspecies 2, 100, 50, 150, (3*100), (4*50), or (3*100 + 4*50)? Or for the specific problem at hand, with a simulation of 1000 Helium atoms is nspecies 1 or 1000?

Thanks again

Rich