1 | ! **************************************************************
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2 | !
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3 | ! This file contains the subroutines: opeflx,gdtflx
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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 opeflx(nml)
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13 |
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14 | ! ......................................................................
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15 | ! PURPOSE: Calculate internal energy for FLEX dataset and its partial
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16 | ! derivatives vs. variables using recursive algorithm from:
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17 | ! Noguti T, Go N, J Phys Soc (Japan) v52 3685-3690 1984; Abe H,
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18 | ! Braun W, Noguti T, Go N, Comp Chem v8 239-247 1984; Mazur A K,
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19 | ! Abagyan R A, J Biomol Struct Dyn v6 815-832, which I modified
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20 | ! for atomic forces instead of simple derivatives (see Lavery R,
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21 | ! Sklenar H, Zakrzewska K, Pullman B, J Biomol Struct Dyn v3
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22 | ! 989-1014 1986)
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23 | !
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24 | ! CALLS: gdtflx
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25 | ! ......................................................................
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26 |
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27 | include 'INCL.H'
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28 |
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29 | integer nml
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30 |
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31 | double precision enyflx
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32 |
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33 | integer ims, i1a, i14, i1, i, i1s, i2s, i2, i2a, j, io, ifivr
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34 | integer iad, ia, ib, ic, ilavr, ijhb, iowh, it, ity, iv, ivw, jty
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35 | integer jowh, lad, ntlvr
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36 | double precision cqi,c, ep, e0, deyds, cqiqj, eynw, eyol, deel
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37 | double precision ex, cth, dhb, deyrp, eel, eyds, ey, eyrp, ez
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38 | double precision fvr, hhb, gda, gdn, vrn, p, py, px, pz, yfiv
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39 |
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40 | double precision rij6, rij12, rij, rij2, sr, sr2, vr, xti
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41 | double precision xb, xj, xfriv, xfiv, xfi, xfji, xij, xi, xsr
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42 | double precision yb, yfi, yfji, yfriv, yi, yij, yj, zfi, yti
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43 | double precision zb, zfiv, zfji, zfriv, zij, zi, zj, zti, del
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44 |
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45 |
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46 | double precision xfat, yfat, zfat, xtat, ytat, ztat, xfvr, yfvr
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47 | double precision zfvr, xfrvr, yfrvr, zfrvr
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48 | dimension xfat(mxat),yfat(mxat),zfat(mxat),
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49 | & xtat(mxat),ytat(mxat),ztat(mxat),
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50 | & xfvr(mxvr),yfvr(mxvr),zfvr(mxvr),
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51 | & xfrvr(mxvr),yfrvr(mxvr),zfrvr(mxvr)
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52 |
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53 |
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54 | eyel=0.d0
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55 | eyvw=0.d0
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56 | eyhb=0.d0
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57 | eyvr=0.d0
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58 | eysm=0.d0
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59 |
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60 | ntlvr=nvrml(nml)
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61 | if (ntlvr.eq.0) then
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62 | write (*,'(a,i4)')
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63 | & ' opeflx> No variables defined in molecule #',nml
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64 | return
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65 | endif
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66 |
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67 | ifivr=ivrml1(nml)
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68 | ilavr=ifivr+ntlvr-1
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69 |
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70 | do i=ifivr,ilavr
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71 | gdeyvr(i)=0.d0
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72 | xfvr(i)=0.0
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73 | yfvr(i)=0.0
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74 | zfvr(i)=0.0
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75 | xfrvr(i)=0.0
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76 | yfrvr(i)=0.0
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77 | zfrvr(i)=0.0
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78 | enddo
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79 |
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80 | do i=iatrs1(irsml1(nml)),iatrs2(irsml2(nml))
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81 | xfat(i)=0.d0
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82 | yfat(i)=0.d0
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83 | zfat(i)=0.d0
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84 |
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85 | xtat(i)=0.d0
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86 | ytat(i)=0.d0
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87 | ztat(i)=0.d0
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88 | enddo
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89 |
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90 | i1s=imsml1(nml)+nmsml(nml)
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91 | i1a=iadml1(nml)+nadml(nml)
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92 |
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93 | do io=ilavr,ifivr,-1 ! ______ loop over variables in desc. order
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94 |
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95 | iv=iorvr(io) ! index of var.
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96 | ia=iatvr(iv) ! prim.mv.at
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97 |
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98 | ib=iowat(ia) ! base
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99 | xb=xat(ib)
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100 | yb=yat(ib)
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101 | zb=zat(ib)
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102 |
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103 | it=ityvr(iv) ! type
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104 | ic=iclvr(iv) ! class
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105 |
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106 | fvr=0.d0
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107 |
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108 | if (it.eq.3) then ! torsion
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109 | ex=xtoat(ib)
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110 | ey=ytoat(ib)
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111 | ez=ztoat(ib)
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112 |
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113 | vr=toat(ia)
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114 |
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115 | e0=e0to(ic)
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116 | if (e0.ne.0.d0) then
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117 | vrn=vr*rnto(ic)
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118 | eyvr=eyvr+e0*(1.d0+sgto(ic)*cos(vrn))
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119 | fvr=esnto(ic)*sin(vrn)
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120 | endif
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121 |
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122 | elseif (it.eq.2) then ! b.angle
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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 | vr=baat(ia)
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128 |
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129 | elseif (it.eq.1) then ! b.length
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130 | ex=xtoat(ia)
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131 | ey=ytoat(ia)
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132 | ez=ztoat(ia)
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133 |
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134 | vr=blat(ia)
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135 |
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136 | endif
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137 |
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138 | ! ============================================ Energies & Atomic forces
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139 |
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140 | xfiv=0.d0
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141 | yfiv=0.d0
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142 | zfiv=0.d0
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143 | xfriv=0.d0
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144 | yfriv=0.d0
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145 | zfriv=0.d0
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146 |
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147 | i2s=i1s-1 ! last m.s per 'iv'
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148 | i1s=imsvr1(iv) ! 1st m.s
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149 |
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150 | do ims=i1s,i2s ! __ loop over m.s
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151 |
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152 | i1=latms1(ims)
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153 | i2=latms2(ims)
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154 |
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155 | do i=i1,i2 ! __ loop over atoms i ===================
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156 |
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157 | ity=ityat(i)
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158 | cqi=conv*cgat(i)
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159 |
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160 | xi=xat(i)
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161 | yi=yat(i)
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162 | zi=zat(i)
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163 |
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164 | xfi=xfat(i)
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165 | yfi=yfat(i)
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166 | zfi=zfat(i)
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167 |
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168 | xti=xtat(i)
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169 | yti=ytat(i)
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170 | zti=ztat(i)
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171 |
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172 | do ivw=ivwat1(i),ivwat2(i) ! loop over vdW-domains of 'i'
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173 | do j=lvwat1(ivw),lvwat2(ivw) ! atoms j
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174 |
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175 | jty=ityat(j)
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176 |
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177 | xj=xat(j)
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178 | yj=yat(j)
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179 | zj=zat(j)
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180 |
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181 | xij=xj-xi
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182 | yij=yj-yi
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183 | zij=zj-zi
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184 |
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185 | rij2=xij*xij+yij*yij+zij*zij
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186 | rij6=rij2**3
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187 | rij12=rij6*rij6
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188 | rij=sqrt(rij2)
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189 |
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190 | cqiqj=cqi*cgat(j)
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191 |
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192 | if (epsd) then
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193 |
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194 | sr=slp_f*rij
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195 | sr2=sr*sr
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196 | xsr=(plt-1.d0)*exp(-sr)/2.d0
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197 | ep=plt-(sr2+2.d0*sr+2.d0)*xsr
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198 |
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199 | eel=cqiqj/(rij*ep)
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200 | eyel=eyel+eel
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201 | deel=eel+cqiqj*(slp_f*sr2*xsr)/(ep*ep)
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202 |
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203 | else
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204 |
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205 | eel=cqiqj/rij
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206 | eyel=eyel+eel
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207 | deel=eel
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208 |
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209 | endif
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210 |
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211 |
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212 | eyrp=aij(ity,jty)/rij12
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213 | eyds=cij(ity,jty)/rij6
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214 |
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215 | c=(-12.d0*eyrp+6.d0*eyds- deel)/rij
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216 |
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217 | xij=xij/rij
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218 | yij=yij/rij
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219 | zij=zij/rij
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220 |
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221 | xfji=c*xij
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222 | yfji=c*yij
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223 | zfji=c*zij
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224 |
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225 | ijhb=ihbty(ity,jty)
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226 | if (ijhb.ne.0.and.rij.le.cohb) then ! HB Possible
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227 | if (ijhb.gt.0) then ! i=H,j=acceptor
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228 | iowh=iowat(i)
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229 | px=xi-xat(iowh)
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230 | py=yi-yat(iowh)
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231 | pz=zi-zat(iowh)
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232 | else ! i=acceptor,j=H
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233 | jowh=iowat(j)
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234 | px=xat(jowh)-xj
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235 | py=yat(jowh)-yj
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236 | pz=zat(jowh)-zj
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237 | endif
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238 |
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239 | p=sqrt(px*px+py*py+pz*pz)
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240 | px=px/p
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241 | py=py/p
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242 | pz=pz/p
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243 |
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244 | cth=xij*px+yij*py+zij*pz
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245 |
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246 | if (cth.gt.0.d0) then
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247 |
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248 | deyrp=(ahb(ity,jty)-aij(ity,jty))/rij12
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249 | deyds=(chb(ity,jty)-cij(ity,jty))/rij6
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250 |
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251 | dhb=deyrp-deyds
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252 | eyhb=eyhb+eyrp-eyds+cth*dhb
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253 |
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254 | if (ijhb.gt.0) then ! i=H
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255 | xti=xti +dhb * (zij*py-yij*pz)
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256 | yti=yti +dhb * (xij*pz-zij*px)
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257 | zti=zti +dhb * (yij*px-xij*py)
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258 | else ! j=H
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259 | xtat(j)=xtat(j) +dhb * (zij*py-yij*pz)
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260 | ytat(j)=ytat(j) +dhb * (xij*pz-zij*px)
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261 | ztat(j)=ztat(j) +dhb * (yij*px-xij*py)
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262 | endif
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263 |
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264 | dhb=dhb/rij
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265 | hhb=cth*(7.d0*deyds-13.d0*deyrp)/rij
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266 |
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267 | xfji=xfji+ dhb*px+ hhb*xij
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268 | yfji=yfji+ dhb*py+ hhb*yij
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269 | zfji=zfji+ dhb*pz+ hhb*zij
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270 | ! __________________________________________________ No Hydrogen Bond
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271 | else
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272 | eyvw=eyvw+eyrp-eyds
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273 | endif
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274 | else
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275 | eyvw=eyvw+eyrp-eyds
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276 | endif
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277 |
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278 | xfi=xfi+xfji
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279 | yfi=yfi+yfji
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280 | zfi=zfi+zfji
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281 |
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282 | xfat(j)=xfat(j)-xfji
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283 | yfat(j)=yfat(j)-yfji
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284 | zfat(j)=zfat(j)-zfji
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285 |
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286 | enddo ! ... atoms j
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287 | enddo ! ... vdW-domains of i
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288 |
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289 | do i14=i14at1(i),i14at2(i) ! loop over 1-4 partn. of 'i'
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290 | j=l14at(i14)
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291 |
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292 | jty=ityat(j)
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293 |
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294 | xj=xat(j)
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295 | yj=yat(j)
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296 | zj=zat(j)
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297 |
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298 | xij=xj-xi
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299 | yij=yj-yi
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300 | zij=zj-zi
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301 |
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302 | rij2=xij*xij+yij*yij+zij*zij
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303 | rij6=rij2**3
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304 | rij12=rij6*rij6
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305 | rij=sqrt(rij2)
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306 |
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307 | cqiqj=cqi*cgat(j)
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308 |
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309 | if (epsd) then
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310 |
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311 | sr=slp_f*rij
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312 | sr2=sr*sr
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313 | xsr=(plt-1.d0)*exp(-sr)/2.d0
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314 | ep=plt-(sr2+2.d0*sr+2.d0)*xsr
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315 |
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316 | eel=cqiqj/(rij*ep)
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317 | eyel=eyel+eel
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318 | deel=eel+cqiqj*(slp_f*sr2*xsr)/(ep*ep)
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319 |
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320 | else
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321 |
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322 | eel=cqiqj/rij
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323 | eyel=eyel+eel
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324 | deel=eel
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325 |
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326 | endif
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327 |
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328 | eyrp=a14(ity,jty)/rij12
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329 | eyds=cij(ity,jty)/rij6
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330 |
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331 | c=(-12.d0*eyrp+6.d0*eyds- deel )/rij
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332 |
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333 | xij=xij/rij
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334 | yij=yij/rij
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335 | zij=zij/rij
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336 |
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337 | xfji=c*xij
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338 | yfji=c*yij
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339 | zfji=c*zij
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340 |
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341 | ijhb=ihbty(ity,jty)
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342 | if (ijhb.ne.0.and.rij.le.cohb) then ! HB Possible
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343 | if (ijhb.gt.0) then ! i=H,j=acceptor
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344 | iowh=iowat(i)
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345 | px=xi-xat(iowh)
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346 | py=yi-yat(iowh)
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347 | pz=zi-zat(iowh)
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348 | else ! i=acceptor,j=H
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349 | jowh=iowat(j)
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350 | px=xat(jowh)-xj
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351 | py=yat(jowh)-yj
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352 | pz=zat(jowh)-zj
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353 | endif
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354 |
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355 | p=sqrt(px*px+py*py+pz*pz)
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356 | px=px/p
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357 | py=py/p
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358 | pz=pz/p
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359 |
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360 | cth=xij*px+yij*py+zij*pz
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361 |
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362 | if (cth.gt.0.d0) then
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363 |
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364 | deyrp=(ahb(ity,jty)-a14(ity,jty))/rij12
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365 | deyds=(chb(ity,jty)-cij(ity,jty))/rij6
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366 |
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367 | dhb=deyrp-deyds
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368 | eyhb=eyhb+eyrp-eyds+cth*dhb
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369 |
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370 | if (ijhb.gt.0) then ! i=H
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371 | xti=xti -dhb * (yij*pz-zij*py)
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372 | yti=yti -dhb * (zij*px-xij*pz)
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373 | zti=zti -dhb * (xij*py-yij*px)
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374 | else ! j=H
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375 | xtat(j)=xtat(j) +dhb * (yij*pz-zij*py)
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376 | ytat(j)=ytat(j) +dhb * (zij*px-xij*pz)
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377 | ztat(j)=ztat(j) +dhb * (xij*py-yij*px)
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378 | endif
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379 |
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380 | dhb=dhb/rij
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381 | hhb=cth*(7.d0*deyds-13.d0*deyrp)/rij
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382 |
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383 | xfji=xfji+ dhb*px+ hhb*xij
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384 | yfji=yfji+ dhb*py+ hhb*yij
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385 | zfji=zfji+ dhb*pz+ hhb*zij
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386 | ! __________________________________________________ No Hydrogen Bond
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387 | else
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388 | eyvw=eyvw+eyrp-eyds
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389 | endif
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390 | else
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391 | eyvw=eyvw+eyrp-eyds
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392 | endif
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393 |
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394 | xfi=xfi+xfji
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395 | yfi=yfi+yfji
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396 | zfi=zfi+zfji
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397 |
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398 | xfat(j)=xfat(j)-xfji
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399 | yfat(j)=yfat(j)-yfji
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400 | zfat(j)=zfat(j)-zfji
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401 |
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402 | enddo ! ... 1-4-partners of i
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403 |
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404 | xfat(i)=xfi
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405 | yfat(i)=yfi
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406 | zfat(i)=zfi
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407 | xtat(i)=xti
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408 | ytat(i)=yti
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409 | ztat(i)=zti
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410 |
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411 | xfiv=xfiv + xfi
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412 | yfiv=yfiv + yfi
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413 | zfiv=zfiv + zfi
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414 |
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415 | xfriv=xfriv + yfi*zi-zfi*yi + xti
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416 | yfriv=yfriv + zfi*xi-xfi*zi + yti
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417 | zfriv=zfriv + xfi*yi-yfi*xi + zti
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418 |
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419 | enddo ! ... atoms i
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420 | enddo ! ... m.s.
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421 |
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422 | i2a=i1a-1 ! last 'added' var.
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423 | i1a=iadvr1(iv) ! 1st 'added' var.
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424 |
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425 | do iad=i1a,i2a
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426 | lad=ladvr(iad)
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427 | xfiv=xfiv+xfvr(lad)
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428 | yfiv=yfiv+yfvr(lad)
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429 | zfiv=zfiv+zfvr(lad)
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430 | xfriv=xfriv+xfrvr(lad)
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431 | yfriv=yfriv+yfrvr(lad)
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432 | zfriv=zfriv+zfrvr(lad)
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433 | enddo
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434 |
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435 | xfvr(iv)=xfiv
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436 | yfvr(iv)=yfiv
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437 | zfvr(iv)=zfiv
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438 | xfrvr(iv)=xfriv
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439 | yfrvr(iv)=yfriv
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440 | zfrvr(iv)=zfriv
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441 |
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442 | if (it.eq.3.or.it.eq.2) then ! torsion,b.angle
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443 |
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444 | gdeyvr(iv)= (ey*zb-ez*yb)*xfiv+(ez*xb-ex*zb)*yfiv+
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445 | & (ex*yb-ey*xb)*zfiv
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446 | & +ex*xfriv+ey*yfriv+ez*zfriv -fvr
|
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447 |
|
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448 | elseif (it.eq.1) then ! b.length
|
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449 |
|
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450 | gdeyvr(iv)= -(ex*xfiv+ey*yfiv+ez*zfiv) -fvr
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451 |
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452 | endif
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453 |
|
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454 | if (tesgrd) call gdtflx(nml,iv) ! grad.-test
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455 |
|
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456 | enddo ! ... variables
|
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457 |
|
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458 | eysm= eyel+eyvw+eyhb+eyvr
|
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459 |
|
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460 | return
|
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461 | end
|
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462 | ! *****************************
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463 | subroutine gdtflx(nml,iv)
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464 |
|
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465 | ! .....................................................................
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466 | ! PURPOSE: calculate partial derivative of internal energy for molecule
|
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467 | ! 'nml' vs. variable 'iv' NUMERICALLY and compare with
|
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468 | ! its value obtained analytically
|
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469 | !
|
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470 | ! CALLS: setvar, enyflx
|
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471 | ! .....................................................................
|
---|
472 |
|
---|
473 | include 'INCL.H'
|
---|
474 |
|
---|
475 | integer nml, iv, it, i
|
---|
476 | double precision enyflx
|
---|
477 |
|
---|
478 | double precision del
|
---|
479 | parameter (del=1.d-7)
|
---|
480 |
|
---|
481 | double precision eynw, eyol, gda, gdn, ovr, vlvrx
|
---|
482 | dimension vlvrx(mxvr)
|
---|
483 |
|
---|
484 | ! ____________________________ get & save values of variables
|
---|
485 | do i=1,ivrml1(ntlml)+nvrml(ntlml)-1
|
---|
486 | it=ityvr(i) ! type
|
---|
487 | if (it.eq.3) then ! torsion
|
---|
488 | vlvrx(i)=toat(iatvr(i))
|
---|
489 | elseif (it.eq.2) then ! b.angle
|
---|
490 | vlvrx(i)=baat(iatvr(i))
|
---|
491 | elseif (it.eq.1) then ! b.length
|
---|
492 | vlvrx(i)=blat(iatvr(i))
|
---|
493 | endif
|
---|
494 | enddo
|
---|
495 |
|
---|
496 | ovr=vlvrx(iv)
|
---|
497 | eyol=enyflx(nml)
|
---|
498 |
|
---|
499 | vlvrx(iv)=ovr+del ! change variable 'iv' by 'del'
|
---|
500 | call setvar(nml,vlvrx)
|
---|
501 | eynw=enyflx(nml) ! new energy
|
---|
502 |
|
---|
503 | gdn=(eynw-eyol)/del ! numerical derivative
|
---|
504 | gda=gdeyvr(iv) ! analytical der.
|
---|
505 |
|
---|
506 | write (*,'(1x,2a,2(e12.6,a))') nmvr(iv),': ',gda,' (',
|
---|
507 | & abs(gda-gdn),')'
|
---|
508 |
|
---|
509 | ! _________________________ restore
|
---|
510 | vlvrx(iv)=ovr
|
---|
511 | call setvar(nml,vlvrx)
|
---|
512 |
|
---|
513 | return
|
---|
514 | end
|
---|
515 |
|
---|