1 | ! **************************************************************
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2 | !
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3 | ! This file contains the subroutines: opesol,gdtsol
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4 | !
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5 | ! Copyright 2003-2005 Frank Eisenmenger, U.H.E. Hansmann,
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6 | ! Shura Hayryan, Chin-Ku
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7 | ! Copyright 2007 Frank Eisenmenger, U.H.E. Hansmann,
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8 | ! Jan H. Meinke, Sandipan Mohanty
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9 | !
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10 | ! **************************************************************
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11 |
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12 | subroutine opesol(nml)
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13 |
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14 | ! ......................................................................
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15 | ! PURPOSE: derivatives of solvatation energy vs. internal variables for
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16 | ! molecule 'nml'
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17 | !
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18 | ! NB: if the unit axis for an internal variable coincides with a
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19 | ! global axis (i.e. for torsion or bond length variation round
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20 | ! or along 'xrfax', respectively, and bd. angle var. round
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21 | ! 'zrfax'): VdW & 14 interaction partners of moving set atoms
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22 | ! should be used for calculation, instead of the mov. sets,
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23 | ! with opposite sign.
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24 | !
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25 | ! Example: By the the way the molecule-fixed system is set up,
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26 | ! changes in Phi_1 affect atomic positions BEFORE the
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27 | ! N-C^alpha bond relatively to the space-fixed system,
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28 | ! not the moving set of Phi_1.
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29 | !
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30 | ! CALLS: esolan, gdtsol
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31 | ! ......................................................................
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32 |
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33 | include 'INCL.H'
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34 | double precision xfvr, yfvr, zfvr, xfrvr, yfrvr, zfrvr, esolan, dx
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35 | double precision dy, dz, xfat, yfat, zfat, xi, yi, zi, xfrat
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36 | double precision yfrat, zfrat, xb, yb, zb, ex, ey, ez, xfiv, yfiv
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37 | double precision zfiv, xfriv, yfriv, zfriv
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38 |
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39 | integer ntlvr, nml, ix2, ifivr, ilavr, i, i1s, i1a, io, iv, it, ia
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40 | integer ib, i2s, ims, i1, i2, i2a, iad, lad, ivw, j, i14
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41 |
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42 | dimension xfat(mxat),yfat(mxat),zfat(mxat),
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43 | & xfrat(mxat),yfrat(mxat),zfrat(mxat),
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44 |
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45 | & xfvr(mxvr),yfvr(mxvr),zfvr(mxvr),
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46 | & xfrvr(mxvr),yfrvr(mxvr),zfrvr(mxvr)
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47 |
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48 | logical lnb
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49 |
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50 |
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51 | ntlvr=nvrml(nml)
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52 | if (ntlvr.eq.0) then
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53 | write (logString, '(a,i4)')
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54 | & ' opesol> No variables defined in molecule #',nml
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55 | return
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56 | endif
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57 |
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58 | ix2=ixrfpt(2,nml) ! as indicator for situation noted above
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59 |
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60 | ifivr=ivrml1(nml) ! 1st var. &
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61 | ilavr=ifivr+ntlvr-1 ! last var. of 'nml'
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62 |
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63 | do i=ifivr,ilavr ! variables of 'nml'
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64 | gdeysl(i)=0.d0
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65 | xfvr(i)=0.d0
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66 | yfvr(i)=0.d0
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67 | zfvr(i)=0.d0
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68 | xfrvr(i)=0.d0
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69 | yfrvr(i)=0.d0
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70 | zfrvr(i)=0.d0
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71 | enddo
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72 |
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73 | eysl = esolan(nml)
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74 |
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75 | ! -------------------------------------------------- f & g for atoms
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76 |
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77 | do i=iatrs1(irsml1(nml)),iatrs2(irsml2(nml))
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78 |
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79 | dx = -gradan(i,1) ! f = - sigma * dA(r)/dr ( calc. in esolan() )
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80 | dy = -gradan(i,2)
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81 | dz = -gradan(i,3)
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82 |
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83 | xfat(i) = dx
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84 | yfat(i) = dy
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85 | zfat(i) = dz
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86 |
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87 | xi = xat(i)
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88 | yi = yat(i)
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89 | zi = zat(i)
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90 |
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91 | xfrat(i) = dy*zi-dz*yi ! g = f x r
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92 | yfrat(i) = dz*xi-dx*zi !
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93 | zfrat(i) = dx*yi-dy*xi !
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94 |
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95 | enddo
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96 |
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97 | i1s=imsml1(nml)+nmsml(nml) ! last mov. set of 'nml' + 1
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98 | i1a=iadml1(nml)+nadml(nml) ! last added var. of 'nml' + 1
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99 |
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100 | do io=ilavr,ifivr,-1 ! ______ loop over vars in desc. order
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101 |
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102 | lnb = .false. ! = true, if situation noted above takes place
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103 |
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104 | iv=iorvr(io) ! index,
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105 | it=ityvr(iv) ! type,
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106 | ia=iatvr(iv) ! primary mov. atom,
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107 | ib=iowat(ia) ! "base" of current var.
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108 |
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109 | xb=xat(ib)
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110 | yb=yat(ib)
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111 | zb=zat(ib)
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112 |
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113 | if (it.eq.3) then ! torsion
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114 |
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115 | ex=xtoat(ib)
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116 | ey=ytoat(ib)
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117 | ez=ztoat(ib)
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118 |
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119 | if (ib.eq.ix2) lnb = .true.
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120 |
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121 | elseif (it.eq.2) then ! b.angle
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122 |
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123 | ex=xbaat(ia)
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124 | ey=ybaat(ia)
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125 | ez=zbaat(ia)
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126 |
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127 | if (ib.eq.ix2) lnb = .true.
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128 |
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129 | elseif (it.eq.1) then ! b.length
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130 |
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131 | ex=xtoat(ia)
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132 | ey=ytoat(ia)
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133 | ez=ztoat(ia)
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134 |
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135 | if (ia.eq.ix2) lnb = .true.
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136 |
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137 | endif
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138 |
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139 | xfiv=0.d0
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140 | yfiv=0.d0
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141 | zfiv=0.d0
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142 | xfriv=0.d0
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143 | yfriv=0.d0
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144 | zfriv=0.d0
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145 |
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146 | if (.not.lnb) then
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147 |
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148 | i2s=i1s-1 ! last m.s &
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149 | i1s=imsvr1(iv) ! 1st m.s for var. index 'iv'
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150 |
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151 | do ims=i1s,i2s ! __ loop over moving sets
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152 |
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153 | i1=latms1(ims) ! 1st &
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154 | i2=latms2(ims) ! last mov. atom in mov. set 'ims'
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155 |
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156 | do i=i1,i2 ! __ loop over atoms i ===================
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157 |
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158 | xfiv = xfiv + xfat(i) ! f
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159 | yfiv = yfiv + yfat(i) !
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160 | zfiv = zfiv + zfat(i) !
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161 |
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162 | xfriv = xfriv + xfrat(i) ! g
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163 | yfriv = yfriv + yfrat(i) !
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164 | zfriv = zfriv + zfrat(i) !
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165 |
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166 | enddo ! ... atoms i
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167 | enddo ! ... m.s.
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168 |
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169 | i2a=i1a-1 ! last &
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170 | i1a=iadvr1(iv) ! 1st 'added' var. for 'iv'
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171 |
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172 | do iad=i1a,i2a ! loop over add. var.
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173 |
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174 | lad=ladvr(iad)
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175 |
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176 | xfiv = xfiv + xfvr(lad)
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177 | yfiv = yfiv + yfvr(lad)
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178 | zfiv = zfiv + zfvr(lad)
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179 | xfriv = xfriv + xfrvr(lad)
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180 | yfriv = yfriv + yfrvr(lad)
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181 | zfriv = zfriv + zfrvr(lad)
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182 |
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183 | enddo
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184 |
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185 | else
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186 |
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187 | do ivw=ivwat1(ia),ivwat2(ia) ! vdW-domains of 'ia'
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188 | do j=lvwat1(ivw),lvwat2(ivw) ! .. their atoms
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189 |
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190 | xfiv = xfiv - xfat(j)
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191 | yfiv = yfiv - yfat(j)
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192 | zfiv = zfiv - zfat(j)
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193 |
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194 | xfriv = xfriv - xfrat(j)
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195 | yfriv = yfriv - yfrat(j)
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196 | zfriv = zfriv - zfrat(j)
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197 |
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198 | enddo
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199 | enddo
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200 |
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201 | do i14=i14at1(ia),i14at2(ia) ! 1-4 partn. of 'ia'
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202 | j=l14at(i14)
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203 |
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204 | xfiv = xfiv - xfat(j)
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205 | yfiv = yfiv - yfat(j)
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206 | zfiv = zfiv - zfat(j)
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207 |
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208 | xfriv = xfriv - xfrat(j)
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209 | yfriv = yfriv - yfrat(j)
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210 | zfriv = zfriv - zfrat(j)
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211 |
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212 | enddo
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213 |
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214 | endif
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215 |
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216 | xfvr(iv) = xfiv
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217 | yfvr(iv) = yfiv
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218 | zfvr(iv) = zfiv
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219 | xfrvr(iv) = xfriv
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220 | yfrvr(iv) = yfriv
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221 | zfrvr(iv) = zfriv
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222 |
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223 | if (it.eq.3.or.it.eq.2) then ! torsion,b.angle
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224 |
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225 | gdeysl(iv)= (ey*zb-ez*yb)*xfiv+(ez*xb-ex*zb)*yfiv+
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226 | & (ex*yb-ey*xb)*zfiv
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227 | & +ex*xfriv+ey*yfriv+ez*zfriv
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228 |
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229 | elseif (it.eq.1) then ! b.length
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230 |
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231 | gdeysl(iv)= -(ex*xfiv+ey*yfiv+ez*zfiv)
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232 |
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233 | endif
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234 |
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235 | if (tesgrd) call gdtsol(nml,iv)
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236 |
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237 | enddo ! ... variables in desc. order
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238 |
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239 | return
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240 | end
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241 | ! *****************************
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242 | subroutine gdtsol(nml,iv)
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243 |
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244 | ! .....................................................................
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245 | ! PURPOSE: calculate partial derivative of solvation energy for molecule
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246 | ! 'nml' vs. variable 'iv' NUMERICALLY and compare with
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247 | ! its value obtained analytically
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248 | !
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249 | ! CALLS: setvar, esolan
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250 | ! .....................................................................
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251 |
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252 | include 'INCL.H'
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253 |
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254 | double precision del, vlvrx, ovr, eynw, esolan, gda, gdn
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255 |
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256 | integer i, it, iv, nml
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257 |
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258 |
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259 | parameter (del=1.d-6)
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260 |
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261 | dimension vlvrx(mxvr)
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262 |
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263 |
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264 | ! ____________________________ get & save values of variables
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265 | do i=1,ivrml1(ntlml)+nvrml(ntlml)-1
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266 | it=ityvr(i) ! type
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267 | if (it.eq.3) then ! torsion
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268 | vlvrx(i)=toat(iatvr(i))
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269 | elseif (it.eq.2) then ! b.angle
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270 | vlvrx(i)=baat(iatvr(i))
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271 | elseif (it.eq.1) then ! b.length
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272 | vlvrx(i)=blat(iatvr(i))
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273 | endif
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274 | enddo
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275 |
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276 | ovr=vlvrx(iv)
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277 |
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278 | vlvrx(iv)=ovr+del ! change variable 'iv' by 'del'
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279 | call setvar(nml,vlvrx)
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280 |
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281 | eynw=esolan(nml)
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282 | gda=gdeysl(iv)
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283 | gdn=(eynw-eysl)/del ! numerical derivative
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284 |
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285 | write (logString, '(1x,2a,2(e12.6,a))') nmvr(iv),': ',gda,' (',
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286 | & abs(gda-gdn),')'
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287 |
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288 | ! _________________________ restore vars
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289 | vlvrx(iv)=ovr
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290 |
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291 | call setvar(nml,vlvrx)
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292 |
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293 | return
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294 | end
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295 |
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