General Question About Ab-initio MD
Posted: Mon May 16, 2011 2:34 am
I am wondering the suitability of using Abinit to simulate something in fluidic condensed phase. I am talking about polymer system, or oligomer system, with salt in the system, looking at the orbital interaction of the salt with the oligomer. How appropriate is abinit for this kind of simulation? What kind of precaution should I take? Any advise or insight is appreciated.