1c 2c 3c ################################################################ 4c ## COPYRIGHT (C) 2006 by Michael Schnieders & Jay W. Ponder ## 5c ## All Rights Reserved ## 6c ################################################################ 7c 8c ################################################################## 9c ## ## 10c ## module nonpol -- nonpolar cavity & dispersion parameters ## 11c ## ## 12c ################################################################## 13c 14c 15c epso water oxygen eps for implicit dispersion term 16c epsh water hydrogen eps for implicit dispersion term 17c rmino water oxygen Rmin for implicit dispersion term 18c rminh water hydrogen Rmin for implicit dispersion term 19c awater water number density at standard temp & pressure 20c slevy enthalpy-to-free energy scale factor for dispersion 21c shctd HCT overlap scale factor for the dispersion integral 22c cavoff radius offset for use in computing cavitation energy 23c dispoff radius offset for the start of dispersion integral 24c 25c solvprs limiting microscopic solvent pressure value 26c surften limiting macroscopic surface tension value 27c spcut starting radius for solvent pressure tapering 28c spoff cutoff radius for solvent pressure tapering 29c stcut starting radius for surface tension tapering 30c stoff cutoff radius for surface tension tapering 31c rcav atomic radius of each atom for cavitation energy 32c rdisp atomic radius of each atom for dispersion energy 33c cdisp maximum dispersion energy for each atom 34c 35c 36 module nonpol 37 implicit none 38 real*8 epso,epsh 39 real*8 rmino,rminh 40 real*8 awater,slevy 41 real*8 shctd,cavoff 42 real*8 dispoff 43 parameter (epso=0.1100d0) 44 parameter (epsh=0.0135d0) 45 parameter (rmino=1.7025d0) 46 parameter (rminh=1.3275d0) 47 parameter (awater=0.033428d0) 48 parameter (slevy=1.0d0) 49 parameter (shctd=0.75d0) 50 parameter (cavoff=0.0d0) 51 parameter (dispoff=1.056d0) 52 real*8 solvprs,surften 53 real*8 spcut,spoff 54 real*8 stcut,stoff 55 real*8, allocatable :: rcav(:) 56 real*8, allocatable :: rdisp(:) 57 real*8, allocatable :: cdisp(:) 58 save 59 end 60