hydrated CH3CO2 

structure and charges are calculated by NWChem QM/MM
other force-field parameters GAFF

water is calculated by 1D RISM-KH 
with force field listed in Chuev et al., JCTC, 8,1246, 2012

solute-solvent RDFs and DCFs are calculated by 1D RISM-KH
all other data listed in the article

the calculations require Fourier transforms of solvent 
as input. These transforms are to be refined before calcualtions
to provide electroneutrality at k to 0.  
