Hi,
I am new to amoeba force field and still trying to understand the every steps of poltype2 calculation. I am getting an error while using dontfrag as default False, but if I use True there is no error. Is it fine to calculate without fragmenting or what is the purpose of fragmenting? I appreciate your suggestion.
Hi,
I am new to amoeba force field and still trying to understand the every steps of poltype2 calculation. I am getting an error while using dontfrag as default False, but if I use True there is no error. Is it fine to calculate without fragmenting or what is the purpose of fragmenting? I appreciate your suggestion.