1 | c **************************************************************
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2 | c
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3 | c This file contains the subroutines: opeflx,gdtflx
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4 | c
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5 | c Copyright 2003-2005 Frank Eisenmenger, U.H.E. Hansmann,
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6 | c Shura Hayryan, Chin-Ku
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7 | c Copyright 2007 Frank Eisenmenger, U.H.E. Hansmann,
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8 | c Jan H. Meinke, Sandipan Mohanty
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9 | c
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10 | c **************************************************************
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11 |
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12 | subroutine opeflx(nml)
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13 |
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14 | c ......................................................................
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15 | c PURPOSE: Calculate internal energy for FLEX dataset and its partial
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16 | c derivatives vs. variables using recursive algorithm from:
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17 | c Noguti T, Go N, J Phys Soc (Japan) v52 3685-3690 1984; Abe H,
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18 | c Braun W, Noguti T, Go N, Comp Chem v8 239-247 1984; Mazur A K,
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19 | c Abagyan R A, J Biomol Struct Dyn v6 815-832, which I modified
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20 | c for atomic forces instead of simple derivatives (see Lavery R,
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21 | c Sklenar H, Zakrzewska K, Pullman B, J Biomol Struct Dyn v3
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22 | c 989-1014 1986)
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23 | c
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24 | c CALLS: gdtflx
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25 | c ......................................................................
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26 |
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27 | include 'INCL.H'
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28 |
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29 | dimension xfat(mxat),yfat(mxat),zfat(mxat),
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30 | # xtat(mxat),ytat(mxat),ztat(mxat),
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31 | # xfvr(mxvr),yfvr(mxvr),zfvr(mxvr),
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32 | # xfrvr(mxvr),yfrvr(mxvr),zfrvr(mxvr)
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33 |
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34 |
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35 | eyel=0.d0
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36 | eyvw=0.d0
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37 | eyhb=0.d0
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38 | eyvr=0.d0
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39 | eysm=0.d0
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40 |
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41 | ntlvr=nvrml(nml)
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42 | if (ntlvr.eq.0) then
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43 | write (*,'(a,i4)')
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44 | # ' opeflx> No variables defined in molecule #',nml
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45 | return
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46 | endif
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47 |
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48 | ifivr=ivrml1(nml)
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49 | ilavr=ifivr+ntlvr-1
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50 |
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51 | do i=ifivr,ilavr
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52 | gdeyvr(i)=0.d0
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53 | xfvr(i)=0.0
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54 | yfvr(i)=0.0
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55 | zfvr(i)=0.0
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56 | xfrvr(i)=0.0
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57 | yfrvr(i)=0.0
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58 | zfrvr(i)=0.0
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59 | enddo
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60 |
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61 | do i=iatrs1(irsml1(nml)),iatrs2(irsml2(nml))
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62 | xfat(i)=0.d0
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63 | yfat(i)=0.d0
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64 | zfat(i)=0.d0
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65 |
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66 | xtat(i)=0.d0
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67 | ytat(i)=0.d0
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68 | ztat(i)=0.d0
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69 | enddo
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70 |
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71 | i1s=imsml1(nml)+nmsml(nml)
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72 | i1a=iadml1(nml)+nadml(nml)
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73 |
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74 | do io=ilavr,ifivr,-1 ! ______ loop over variables in desc. order
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75 |
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76 | iv=iorvr(io) ! index of var.
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77 | ia=iatvr(iv) ! prim.mv.at
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78 |
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79 | ib=iowat(ia) ! base
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80 | xb=xat(ib)
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81 | yb=yat(ib)
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82 | zb=zat(ib)
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83 |
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84 | it=ityvr(iv) ! type
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85 | ic=iclvr(iv) ! class
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86 |
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87 | fvr=0.d0
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88 |
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89 | if (it.eq.3) then ! torsion
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90 | ex=xtoat(ib)
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91 | ey=ytoat(ib)
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92 | ez=ztoat(ib)
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93 |
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94 | vr=toat(ia)
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95 |
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96 | e0=e0to(ic)
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97 | if (e0.ne.0.d0) then
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98 | vrn=vr*rnto(ic)
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99 | eyvr=eyvr+e0*(1.d0+sgto(ic)*cos(vrn))
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100 | fvr=esnto(ic)*sin(vrn)
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101 | endif
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102 |
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103 | elseif (it.eq.2) then ! b.angle
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104 | ex=xbaat(ia)
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105 | ey=ybaat(ia)
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106 | ez=zbaat(ia)
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107 |
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108 | vr=baat(ia)
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109 |
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110 | elseif (it.eq.1) then ! b.length
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111 | ex=xtoat(ia)
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112 | ey=ytoat(ia)
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113 | ez=ztoat(ia)
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114 |
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115 | vr=blat(ia)
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116 |
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117 | endif
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118 |
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119 | c ============================================ Energies & Atomic forces
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120 |
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121 | xfiv=0.d0
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122 | yfiv=0.d0
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123 | zfiv=0.d0
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124 | xfriv=0.d0
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125 | yfriv=0.d0
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126 | zfriv=0.d0
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127 |
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128 | i2s=i1s-1 ! last m.s per 'iv'
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129 | i1s=imsvr1(iv) ! 1st m.s
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130 |
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131 | do ims=i1s,i2s ! __ loop over m.s
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132 |
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133 | i1=latms1(ims)
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134 | i2=latms2(ims)
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135 |
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136 | do i=i1,i2 ! __ loop over atoms i ===================
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137 |
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138 | ity=ityat(i)
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139 | cqi=conv*cgat(i)
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140 |
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141 | xi=xat(i)
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142 | yi=yat(i)
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143 | zi=zat(i)
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144 |
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145 | xfi=xfat(i)
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146 | yfi=yfat(i)
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147 | zfi=zfat(i)
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148 |
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149 | xti=xtat(i)
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150 | yti=ytat(i)
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151 | zti=ztat(i)
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152 |
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153 | do ivw=ivwat1(i),ivwat2(i) ! loop over vdW-domains of 'i'
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154 | do j=lvwat1(ivw),lvwat2(ivw) ! atoms j
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155 |
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156 | jty=ityat(j)
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157 |
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158 | xj=xat(j)
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159 | yj=yat(j)
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160 | zj=zat(j)
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161 |
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162 | xij=xj-xi
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163 | yij=yj-yi
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164 | zij=zj-zi
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165 |
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166 | rij2=xij*xij+yij*yij+zij*zij
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167 | rij6=rij2**3
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168 | rij12=rij6*rij6
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169 | rij=sqrt(rij2)
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170 |
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171 | cqiqj=cqi*cgat(j)
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172 |
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173 | if (epsd) then
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174 |
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175 | sr=slp_f*rij
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176 | sr2=sr*sr
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177 | xsr=(plt-1.d0)*exp(-sr)/2.d0
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178 | ep=plt-(sr2+2.d0*sr+2.d0)*xsr
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179 |
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180 | eel=cqiqj/(rij*ep)
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181 | eyel=eyel+eel
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182 | deel=eel+cqiqj*(slp_f*sr2*xsr)/(ep*ep)
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183 |
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184 | else
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185 |
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186 | eel=cqiqj/rij
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187 | eyel=eyel+eel
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188 | deel=eel
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189 |
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190 | endif
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191 |
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192 |
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193 | eyrp=aij(ity,jty)/rij12
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194 | eyds=cij(ity,jty)/rij6
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195 |
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196 | c=(-12.d0*eyrp+6.d0*eyds- deel)/rij
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197 |
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198 | xij=xij/rij
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199 | yij=yij/rij
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200 | zij=zij/rij
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201 |
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202 | xfji=c*xij
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203 | yfji=c*yij
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204 | zfji=c*zij
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205 |
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206 | ijhb=ihbty(ity,jty)
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207 | if (ijhb.ne.0.and.rij.le.cohb) then ! HB Possible
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208 | if (ijhb.gt.0) then ! i=H,j=acceptor
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209 | iowh=iowat(i)
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210 | px=xi-xat(iowh)
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211 | py=yi-yat(iowh)
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212 | pz=zi-zat(iowh)
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213 | else ! i=acceptor,j=H
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214 | jowh=iowat(j)
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215 | px=xat(jowh)-xj
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216 | py=yat(jowh)-yj
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217 | pz=zat(jowh)-zj
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218 | endif
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219 |
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220 | p=sqrt(px*px+py*py+pz*pz)
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221 | px=px/p
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222 | py=py/p
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223 | pz=pz/p
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224 |
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225 | cth=xij*px+yij*py+zij*pz
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226 |
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227 | if (cth.gt.0.d0) then
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228 |
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229 | deyrp=(ahb(ity,jty)-aij(ity,jty))/rij12
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230 | deyds=(chb(ity,jty)-cij(ity,jty))/rij6
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231 |
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232 | dhb=deyrp-deyds
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233 | eyhb=eyhb+eyrp-eyds+cth*dhb
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234 |
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235 | if (ijhb.gt.0) then ! i=H
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236 | xti=xti +dhb * (zij*py-yij*pz)
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237 | yti=yti +dhb * (xij*pz-zij*px)
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238 | zti=zti +dhb * (yij*px-xij*py)
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239 | else ! j=H
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240 | xtat(j)=xtat(j) +dhb * (zij*py-yij*pz)
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241 | ytat(j)=ytat(j) +dhb * (xij*pz-zij*px)
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242 | ztat(j)=ztat(j) +dhb * (yij*px-xij*py)
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243 | endif
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244 |
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245 | dhb=dhb/rij
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246 | hhb=cth*(7.d0*deyds-13.d0*deyrp)/rij
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247 |
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248 | xfji=xfji+ dhb*px+ hhb*xij
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249 | yfji=yfji+ dhb*py+ hhb*yij
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250 | zfji=zfji+ dhb*pz+ hhb*zij
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251 | c __________________________________________________ No Hydrogen Bond
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252 | else
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253 | eyvw=eyvw+eyrp-eyds
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254 | endif
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255 | else
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256 | eyvw=eyvw+eyrp-eyds
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257 | endif
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258 |
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259 | xfi=xfi+xfji
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260 | yfi=yfi+yfji
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261 | zfi=zfi+zfji
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262 |
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263 | xfat(j)=xfat(j)-xfji
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264 | yfat(j)=yfat(j)-yfji
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265 | zfat(j)=zfat(j)-zfji
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266 |
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267 | enddo ! ... atoms j
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268 | enddo ! ... vdW-domains of i
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269 |
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270 | do i14=i14at1(i),i14at2(i) ! loop over 1-4 partn. of 'i'
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271 | j=l14at(i14)
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272 |
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273 | jty=ityat(j)
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274 |
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275 | xj=xat(j)
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276 | yj=yat(j)
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277 | zj=zat(j)
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278 |
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279 | xij=xj-xi
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280 | yij=yj-yi
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281 | zij=zj-zi
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282 |
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283 | rij2=xij*xij+yij*yij+zij*zij
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284 | rij6=rij2**3
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285 | rij12=rij6*rij6
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286 | rij=sqrt(rij2)
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287 |
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288 | cqiqj=cqi*cgat(j)
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289 |
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290 | if (epsd) then
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291 |
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292 | sr=slp_f*rij
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293 | sr2=sr*sr
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294 | xsr=(plt-1.d0)*exp(-sr)/2.d0
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295 | ep=plt-(sr2+2.d0*sr+2.d0)*xsr
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296 |
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297 | eel=cqiqj/(rij*ep)
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298 | eyel=eyel+eel
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299 | deel=eel+cqiqj*(slp_f*sr2*xsr)/(ep*ep)
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300 |
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301 | else
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302 |
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303 | eel=cqiqj/rij
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304 | eyel=eyel+eel
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305 | deel=eel
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306 |
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307 | endif
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308 |
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309 | eyrp=a14(ity,jty)/rij12
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310 | eyds=cij(ity,jty)/rij6
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311 |
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312 | c=(-12.d0*eyrp+6.d0*eyds- deel )/rij
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313 |
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314 | xij=xij/rij
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315 | yij=yij/rij
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316 | zij=zij/rij
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317 |
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318 | xfji=c*xij
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319 | yfji=c*yij
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320 | zfji=c*zij
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321 |
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322 | ijhb=ihbty(ity,jty)
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323 | if (ijhb.ne.0.and.rij.le.cohb) then ! HB Possible
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324 | if (ijhb.gt.0) then ! i=H,j=acceptor
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325 | iowh=iowat(i)
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326 | px=xi-xat(iowh)
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327 | py=yi-yat(iowh)
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328 | pz=zi-zat(iowh)
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329 | else ! i=acceptor,j=H
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330 | jowh=iowat(j)
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331 | px=xat(jowh)-xj
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332 | py=yat(jowh)-yj
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333 | pz=zat(jowh)-zj
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334 | endif
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335 |
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336 | p=sqrt(px*px+py*py+pz*pz)
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337 | px=px/p
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338 | py=py/p
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339 | pz=pz/p
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340 |
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341 | cth=xij*px+yij*py+zij*pz
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342 |
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343 | if (cth.gt.0.d0) then
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344 |
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345 | deyrp=(ahb(ity,jty)-a14(ity,jty))/rij12
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346 | deyds=(chb(ity,jty)-cij(ity,jty))/rij6
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347 |
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348 | dhb=deyrp-deyds
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349 | eyhb=eyhb+eyrp-eyds+cth*dhb
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350 |
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351 | if (ijhb.gt.0) then ! i=H
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352 | xti=xti -dhb * (yij*pz-zij*py)
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353 | yti=yti -dhb * (zij*px-xij*pz)
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354 | zti=zti -dhb * (xij*py-yij*px)
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355 | else ! j=H
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356 | xtat(j)=xtat(j) +dhb * (yij*pz-zij*py)
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357 | ytat(j)=ytat(j) +dhb * (zij*px-xij*pz)
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358 | ztat(j)=ztat(j) +dhb * (xij*py-yij*px)
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359 | endif
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360 |
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361 | dhb=dhb/rij
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362 | hhb=cth*(7.d0*deyds-13.d0*deyrp)/rij
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363 |
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364 | xfji=xfji+ dhb*px+ hhb*xij
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365 | yfji=yfji+ dhb*py+ hhb*yij
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366 | zfji=zfji+ dhb*pz+ hhb*zij
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367 | c __________________________________________________ No Hydrogen Bond
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368 | else
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369 | eyvw=eyvw+eyrp-eyds
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370 | endif
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371 | else
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372 | eyvw=eyvw+eyrp-eyds
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373 | endif
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374 |
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375 | xfi=xfi+xfji
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376 | yfi=yfi+yfji
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377 | zfi=zfi+zfji
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378 |
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379 | xfat(j)=xfat(j)-xfji
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380 | yfat(j)=yfat(j)-yfji
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381 | zfat(j)=zfat(j)-zfji
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382 |
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383 | enddo ! ... 1-4-partners of i
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384 |
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385 | xfat(i)=xfi
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386 | yfat(i)=yfi
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387 | zfat(i)=zfi
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388 | xtat(i)=xti
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389 | ytat(i)=yti
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390 | ztat(i)=zti
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391 |
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392 | xfiv=xfiv + xfi
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393 | yfiv=yfiv + yfi
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394 | zfiv=zfiv + zfi
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395 |
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396 | xfriv=xfriv + yfi*zi-zfi*yi + xti
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397 | yfriv=yfriv + zfi*xi-xfi*zi + yti
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398 | zfriv=zfriv + xfi*yi-yfi*xi + zti
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399 |
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400 | enddo ! ... atoms i
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401 | enddo ! ... m.s.
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402 |
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403 | i2a=i1a-1 ! last 'added' var.
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404 | i1a=iadvr1(iv) ! 1st 'added' var.
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405 |
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406 | do iad=i1a,i2a
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407 | lad=ladvr(iad)
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408 | xfiv=xfiv+xfvr(lad)
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409 | yfiv=yfiv+yfvr(lad)
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410 | zfiv=zfiv+zfvr(lad)
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411 | xfriv=xfriv+xfrvr(lad)
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412 | yfriv=yfriv+yfrvr(lad)
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413 | zfriv=zfriv+zfrvr(lad)
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414 | enddo
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415 |
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416 | xfvr(iv)=xfiv
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417 | yfvr(iv)=yfiv
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418 | zfvr(iv)=zfiv
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419 | xfrvr(iv)=xfriv
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420 | yfrvr(iv)=yfriv
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421 | zfrvr(iv)=zfriv
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422 |
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423 | if (it.eq.3.or.it.eq.2) then ! torsion,b.angle
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424 |
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425 | gdeyvr(iv)= (ey*zb-ez*yb)*xfiv+(ez*xb-ex*zb)*yfiv+
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426 | # (ex*yb-ey*xb)*zfiv
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427 | # +ex*xfriv+ey*yfriv+ez*zfriv -fvr
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428 |
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429 | elseif (it.eq.1) then ! b.length
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430 |
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431 | gdeyvr(iv)= -(ex*xfiv+ey*yfiv+ez*zfiv) -fvr
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432 |
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433 | endif
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434 |
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435 | if (tesgrd) call gdtflx(nml,iv) ! grad.-test
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436 |
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437 | enddo ! ... variables
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438 |
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439 | eysm= eyel+eyvw+eyhb+eyvr
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440 |
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441 | return
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442 | end
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443 | c *****************************
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444 | subroutine gdtflx(nml,iv)
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445 |
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446 | c .....................................................................
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447 | c PURPOSE: calculate partial derivative of internal energy for molecule
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448 | c 'nml' vs. variable 'iv' NUMERICALLY and compare with
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449 | c its value obtained analytically
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450 | c
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451 | c CALLS: setvar, enyflx
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452 | c .....................................................................
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453 |
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454 | include 'INCL.H'
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455 |
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456 | parameter (del=1.d-7)
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457 |
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458 | dimension vlvrx(mxvr)
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459 |
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460 | c ____________________________ get & save values of variables
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461 | do i=1,ivrml1(ntlml)+nvrml(ntlml)-1
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462 | it=ityvr(i) ! type
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463 | if (it.eq.3) then ! torsion
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464 | vlvrx(i)=toat(iatvr(i))
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465 | elseif (it.eq.2) then ! b.angle
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466 | vlvrx(i)=baat(iatvr(i))
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467 | elseif (it.eq.1) then ! b.length
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468 | vlvrx(i)=blat(iatvr(i))
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469 | endif
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470 | enddo
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471 |
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472 | ovr=vlvrx(iv)
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473 | eyol=enyflx(nml)
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474 |
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475 | vlvrx(iv)=ovr+del ! change variable 'iv' by 'del'
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476 | call setvar(nml,vlvrx)
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477 | eynw=enyflx(nml) ! new energy
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478 |
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479 | gdn=(eynw-eyol)/del ! numerical derivative
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480 | gda=gdeyvr(iv) ! analytical der.
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481 |
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482 | write (*,'(1x,2a,2(e12.6,a))') nmvr(iv),': ',gda,' (',
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483 | # abs(gda-gdn),')'
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484 |
|
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485 | c _________________________ restore
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486 | vlvrx(iv)=ovr
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487 | call setvar(nml,vlvrx)
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488 |
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489 | return
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490 | end
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491 |
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