For a piece of coursework on a module I’ve been assigned we have to prepare a grant proposal for an MD simulation on a supercomputer - however I’m a physicist so have been really struggling with the biological elements. For the proposal we have to list how many atoms we are, however we have to solvate our proteins for the simulation, so until I know how many water molecules I need to solvate, I don’t know how many atoms I have in total for the system. I have the PDB files, 1GC1 and 4DVR, from the rcsb.org website, and I am wondering how I can find out how many water molecules I would need to solvate these. I do not need to actually solvate them, I just need to know how many water molecules it would require to do this - if the easiest way to find this out is to solvate them on a piece of software though then I am open to this. I tried to use VMD’s solvate feature, but the .PSF files are not on the rcsb.org website for these proteins, and so I am really struggling.
Any help would be much appreciated.