Hey All,
I am using Mesocite module to do some DPD simulation on Water/Surfactant/Oil system. when I define my forcefield based on the calculated chi parameters (in accordance with the literature) and want to perform a simple Geometry optimization, I don't know in the forcefield section/More do I need to assign the name to the description or not?
I'm asking this since when I assign, for some configurations the geometry optimization doesn't converge and IFT results are negative!!, but when I don't, it does and also the results of IFT calculations based on the existing Perl script came out to be more reasonable.
Appreciate any help,
Thanks