: While often overridden by specific user inputs, the default file provides a baseline for the spatial grid density used to map the solvent density.
: It dictates the "closure" equation used (such as HNC or KH), which is a critical approximation needed to solve the RISM equations for complex fluids. Strengths RTdefault.rin
: While convenient, the "default" settings may not be suitable for highly charged systems or non-aqueous solvents. Users often need to develop a custom .rin file to adjust the tolerance if the simulation fails to converge. : While often overridden by specific user inputs,