Let us spawn a thread here to discuss anything related to solvation of bentopy-packed systems. Since these systems can be very large, it may be necessary to gather some specific information on solvating such systems.
Moreover, it can be worth considering setting up a custom solvation pipeline. As a subcommand, maybe? bentopy solvate has a nice ring to it, right?
Of course, I have my silly little trivial solvate project lying around. If it turns out we really do need a very memory-efficient (by design) and fast solvation method, we can consider using that.
Let us spawn a thread here to discuss anything related to solvation of bentopy-packed systems. Since these systems can be very large, it may be necessary to gather some specific information on solvating such systems.
Moreover, it can be worth considering setting up a custom solvation pipeline. As a subcommand, maybe?
bentopy solvatehas a nice ring to it, right?Of course, I have my silly little trivial solvate project lying around. If it turns out we really do need a very memory-efficient (by design) and fast solvation method, we can consider using that.
But most likely, that won't be necessary!