In this case you can only use features that are explicitly stated to work (if in doubt test it yourself!). GPU is much faster than CPU.
Good to know - thank you.
I find "MWE" at least as opaque as the most obscure parts of the CHARMM documentation.
heh, fair. MWE = Minimum Working Example. Comp sci jargon, sorry about that.
Yes, BLOCK has some limitations - but what exactly do you want to do?
Nothing special, I'd say. Relative free energies of a series of drug-like ligands where we have some affinity data and crystal structures for the first few in the series. So, I'd like to see the changes in free energy for some minor extensions to these ligands in classic med chem fashion (e.g. change methyl to trifluoro, change ring -O- to -NH-, etc.). As they say, computational chemists have two jobs, convince experimentalists to do an experiment or convince them not to. So I'd like some support for an idea I have for what makes ligands bind in this particular protein and also confirm my idea for which part of the pocket to avoid with certain species, specifically to avoid synthetic dead-ends.
And thanks Rick, that's a good tip I'll look into.