Description of Solvation

Solvation is surrounding the solute, generally a protein or DNA strand, with a solvent. This is very useful in biomolecular simulations since biochemical reactions generally take place in a viscous environment. Though CHARMM supports methods of estimating solvent effects implicitly, in many simulations it is useful to be able to explicitly place the system being studied into a solvated environment. There is no specific command for solvation, but it can be done through a series of commands.