Slide 13 of 18
Another area that we felt was important was how do we assure ourselves that the structure we finally wind up with was not influenced by our starting structure. Again, in the literature, it has seemed rather vague how much time is actually requried and whether it is better to enlarge the size of the cell so that one does not have extreme pressures in the NVT dynamics performed at high temperatures. My thought was that a larger simulation cell at high temperatures would allow for larger atomic displacements. It turns out that these questions are really a function of the force field.