c c c ################################################### c ## COPYRIGHT (C) 1999 by Jay William Ponder ## c ## All Rights Reserved ## c ################################################### c c ########################################################### c ## ## c ## pme.i -- values for particle mesh Ewald summation ## c ## ## c ########################################################### c c c maxorder maximum order of the B-spline approximation c c bsmod1 B-spline moduli along the a-axis direction c bsmod2 B-spline moduli along the b-axis direction c bsmod3 B-spline moduli along the c-axis direction c thetai1 B-spline coefficients along the a-axis c thetai2 B-spline coefficients along the b-axis c thetai3 B-spline coefficients along the c-axis c qgrid values on the particle mesh Ewald charge grid c qfac prefactors for particle mesh Ewald charge grid c nfft1 number of grid points along the a-axis direction c nfft2 number of grid points along the b-axis direction c nfft3 number of grid points along the c-axis direction c bsorder order of the PME B-spline approximation c igrid initial Ewald charge grid values for B-spline c c integer maxorder parameter (maxorder=10) integer nfft1,nfft2,nfft3 integer bsorder,igrid real*8 bsmod1,bsmod2,bsmod3 real*8, pointer :: thetai1(:,:,:) real*8, pointer :: thetai2(:,:,:) real*8, pointer :: thetai3(:,:,:) real*8, pointer :: qgrid(:,:,:,:) real*8, pointer :: qfac(:,:,:) common /pme/ bsmod1(maxfft),bsmod2(maxfft),bsmod3(maxfft), & thetai1,thetai2,thetai3,qgrid,qfac, & nfft1,nfft2,nfft3,bsorder,igrid(3,maxatm)