Sorry for the delay, the flu got me (regular, not the swine)
I replaced RECTangular with CUBIc:
RECT simulation aborts at 209 ps; CUBIC simulation aborts at 46 ps. No other variables were changed. There is also no indication as to why the simulation terminated. I do, however, get a better volume when using CUBIC (proper density).
When I increase BTAU, I adjust it from 0.1 to 0.5. At 0.5 it blows up, but I have not tried higher than that. Is it appropriate to use such a large BTAU, or does that negate the point of even having a separate barostat?
Thanks for all of your guidance. (My advisor thanks you as well)