c c c ################################################################ c ## COPYRIGHT (C) 2006 by Michael Schnieders & Jay W. Ponder ## c ## All Rights Reserved ## c ################################################################ c c ############################################################# c ## ## c ## npolar.i -- nonpolar cavity & dispersion parameters ## c ## ## c ############################################################# c c c epso water oxygen eps for implicit dispersion term c epsh water hydrogen eps for implicit dispersion term c rmino water oxygen Rmin for implicit dispersion term c rminh water hydrogen Rmin for implicit dispersion term c awater water number density at standard temp & pressure c slevy enthalpy-to-free energy scale factor for dispersion c c solvprs limiting microscopic solvent pressure value c surften limiting macroscopic surface tension value c spcut starting radius for solvent pressure tapering c spoff cutoff radius for solvent pressure tapering c stcut starting radius for surface tension tapering c stoff cutoff radius for surface tension tapering c rcav atomic radius of each atom for cavitation energy c rdisp atomic radius of each atom for dispersion energy c cdisp maximum dispersion energy for each atom c c real*8 epso,epsh real*8 rmino,rminh real*8 awater,slevy parameter (epso=0.1100d0) parameter (epsh=0.0135d0) parameter (rmino=1.7025d0) parameter (rminh=1.3275d0) parameter (awater=0.033428d0) parameter (slevy=1.0d0) real*8 solvprs,surften real*8 spcut,spoff real*8 stcut,stoff real*8 rcav,rdisp,cdisp common /npolar/ solvprs,surften,spcut,spoff,stcut,stoff, & rcav(maxatm),rdisp(maxatm),cdisp(maxatm)