Helium5793

Instead, let us assume this. One wants to compare the properties of benzene, toluene, all the Xylenes, and mesitylenes in mopac(or any of the outputs) So one loads the structures in and calls mopac to write the mop file. All the files are named job.mop. So one has to rename them all before mopac can be run on them. Why not have the name of the file (benzene..etc) be the default name that avogadro assigns in this situation? and not have to manually do that. Avogadro knows the file name from the structure it is working with. It just has to use it. Having to call openbabel doesn’t seem necessary.