- Timestamp:
- 11/19/09 11:29:16 (14 years ago)
- Branches:
- master
- Children:
- 2d5d396
- Parents:
- ffd2d46
- File:
-
- 1 edited
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enysol.f
rffd2d46 rcb47b9c 25 25 ! ------------------------------------------------------------- 26 26 ! TODO: Check the solvent energy for multiple molecules 27 ! arguments 28 integer nmol 29 30 ! functions 31 integer nursat 32 33 integer numbox, inbox, indsort, look, i, ii, ia, ib, ibox, icount 34 integer ilk, il, ik, ix, iy, iz, j, jy, jbox, jbi, jres, jj, jcnt 35 integer jtk, jx, jz, lbn, lst, mhx, mx, nsy, ndy, mz, my, nboxj 36 integer ndx, ncbox, nbt, nez, ndz, nex, ney, nlow, nhx, nnei 37 integer nrshi, nqxy, nrslow, mbt, nsx, nsz, numat, nup 38 double precision xyz, radb, radb2, ymin, diamax, area, akrad 39 double precision avr_x, avr_y, avr_z, dd, dr, dx, dy, dz, sizex 40 double precision rmax, shiftx, shifty, shiftz, sizey, sizez 41 double precision sizes, trad, zmin, xmax, xmin, ymax, zmax 42 double precision sdr, sdd, volume 43 27 44 dimension numbox(mxat),inbox(mxbox+1),indsort(mxat),look(mxat) 28 45 dimension xyz(mxinbox,3),radb(mxinbox),radb2(mxinbox) … … 323 340 include 'INCL.H' 324 341 character lin*80 325 342 integer i 326 343 ! Skipping comment lines, which begin with '!' 327 344 read(20,'(a)') lin
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