Hello to everyone. I hope you all have a good time. Has anyone simulated MOF using LAMMPS so far? For example, I use UIO-66. In the articles, the structure introduces carbon atoms with three different charge amounts and oxygen atoms with two different charge values. This is while in the data file created by the CHARMM force field, only one type of carbon atom in the UIO-66 structure is introduced, and I do not know which of the three charges to apply for the carbon atom. Please see the attachment in this post. My question is how to apply the partial charge related to carbon or oxygen atoms by considering the different charge values in the data file to keep the structure in a neutral state?
Best wishes
بار های اجزائ uio-66.pdf (1.5 MB)