Sorry for the rant ahead, but it bothers me that there are so many physics, organic chemistry and molecular biology PIs who decide they want to do a little bit of "molecular modeling" at the side. This might have been possible 30 years ago, when the field was in its infancy, but since then, it has become a branch of science in its own right. A molecular biologist is not going to buy a set of glassware, evaporators, IR spectrometer etc., give them to a grad student that had good grades in chemistry and expect them to synthesize molecules. Neither is an organic chemist going to buy a PCR machine, equipment for southern blot,... and expect a grad student to be doing molecular genetics with them. What they're going to do if they want to diversify is either hire one or more senior postdocs with longstanding experience in the desired field, or go spend several months in an expert's lab themselves. Why do people think they can just buy a few computers, download software, and expect a person with little experience in this field to perform solid computational chemistry or biophysics with it?
Since I started here, we've had 2 young faculty members in the field spending several months in our lab. Afterwards, they were happy with the things they learned. Maybe you should consider doing something like that?