1 | c **************************************************************
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2 | c
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3 | c This file contains the subroutines: cnteny
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4 | c
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5 | c Copyright 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 cnteny(nml)
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13 |
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14 | c ................................................................................
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15 | c PURPOSE: Calculate atomic contact energy of molecule 'nml' with ECEPP parameters
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16 | c
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17 | c CALLS: nursat
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18 | c ................................................................................
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19 |
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20 | include 'INCL.H'
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21 |
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22 | parameter (coeycn=2.d0) ! min. cont. energy to display
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23 |
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24 | dimension eyatcn(mxat),idxat(mxat)
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25 |
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26 |
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27 | ieyel=0 ! =1, if count electrost. energy
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28 |
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29 | ntlvr=nvrml(nml)
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30 |
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31 | if (ntlvr.eq.0) then
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32 | write (*,'(a,i4)')
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33 | # ' cnteny> No variables defined in molecule #',nml
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34 | return
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35 | endif
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36 |
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37 | if (ieyel.eq.1) then
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38 | coey=5.d0*coeycn
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39 | else
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40 | coey=coeycn
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41 | endif
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42 |
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43 | iat1=iatrs1(irsml1(nml))-1 ! last atom before 'nml'
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44 | nat=iatrs2(irsml2(nml))-iat1 ! no. of atoms in 'nml'
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45 |
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46 | do i=1,nat
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47 | eyatcn(i)=0.d0
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48 | enddo
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49 |
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50 |
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51 | ifivr=ivrml1(nml)
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52 | i1s=imsml1(nml)+nmsml(nml)
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53 |
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54 | do io=ifivr+ntlvr-1,ifivr,-1 ! ______ over variables in desc. order
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55 | iv=iorvr(io) ! index of var.
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56 |
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57 | ia=iatvr(iv) ! prim.mv.at
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58 | it=ityvr(iv) ! type
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59 | ic=iclvr(iv) ! class
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60 |
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61 | i2s=i1s-1 ! last m.s per 'iv'
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62 | i1s=imsvr1(iv) ! 1st m.s
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63 |
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64 | do ims=i1s,i2s ! __ loop over m.s
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65 | i1=latms1(ims)
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66 | i2=latms2(ims)
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67 |
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68 | do i=i1,i2 ! __ over atoms i ===================
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69 |
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70 | ii=i-iat1
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71 |
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72 | ity=ityat(i)
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73 | cqi=conv*cgat(i)
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74 |
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75 | xi=xat(i)
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76 | yi=yat(i)
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77 | zi=zat(i)
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78 |
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79 | do ivw=ivwat1(i),ivwat2(i) ! vdW-domains of 'i'
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80 | do j=lvwat1(ivw),lvwat2(ivw) ! atoms j
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81 |
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82 | jj=j-iat1
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83 |
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84 | jty=ityat(j)
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85 |
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86 | xij=xat(j)-xi
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87 | yij=yat(j)-yi
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88 | zij=zat(j)-zi
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89 |
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90 | rij2=xij*xij+yij*yij+zij*zij
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91 | rij4=rij2*rij2
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92 | rij6=rij4*rij2
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93 |
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94 | if (ieyel.eq.1) then
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95 |
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96 | rij=sqrt(rij2)
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97 |
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98 | if (epsd) then
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99 | sr=slp*rij
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100 | ep=plt-(sr*sr+2.0*sr+2.0)*(plt-1.0)*exp(-sr)/2.0
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101 | else
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102 | ep = 1.0d0
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103 | endif
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104 |
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105 | ey=cqi*cgat(j)/(rij*ep)
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106 |
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107 | eyatcn(ii)=eyatcn(ii)+.5d0*ey
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108 | eyatcn(jj)=eyatcn(jj)+.5d0*ey
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109 |
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110 | endif ! eyel
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111 |
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112 | if (ihbty(ity,jty).eq.0) then
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113 | ey=aij(ity,jty)/(rij6*rij6)-cij(ity,jty)/rij6
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114 | else ! HB
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115 | ey=ahb(ity,jty)/(rij6*rij6)-chb(ity,jty)/(rij6*rij4)
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116 | endif
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117 |
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118 | eyatcn(ii)=eyatcn(ii)+.5d0*ey
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119 | eyatcn(jj)=eyatcn(jj)+.5d0*ey
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120 |
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121 | enddo ! ... atoms j
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122 | enddo ! ... vdW-domains of i
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123 |
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124 | do i14=i14at1(i),i14at2(i) ! over 1-4 partn. of 'i'
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125 | j=l14at(i14)
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126 |
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127 | jj=j-iat1
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128 |
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129 | jty=ityat(j)
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130 |
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131 | xij=xat(j)-xi
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132 | yij=yat(j)-yi
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133 | zij=zat(j)-zi
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134 | rij2=xij*xij+yij*yij+zij*zij
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135 | rij4=rij2*rij2
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136 | rij6=rij4*rij2
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137 |
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138 | if (ieyel.eq.1) then
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139 |
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140 | rij = sqrt(rij2)
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141 |
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142 | if (epsd) then
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143 | sr=slp*rij
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144 | ep=plt-(sr*sr+2.0*sr+2.0)*(plt-1.0)*exp(-sr)/2.0
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145 | else
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146 | ep=1.0d0
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147 | endif
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148 |
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149 | ey=cqi*cgat(j)/(rij*ep)
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150 |
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151 | eyatcn(ii)=eyatcn(ii)+.5d0*ey
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152 | eyatcn(jj)=eyatcn(jj)+.5d0*ey
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153 |
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154 | endif ! eel
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155 |
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156 | if (ihbty(ity,jty).eq.0) then
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157 | ey=a14(ity,jty)/(rij6*rij6)-cij(ity,jty)/rij6
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158 | else
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159 | ey=ahb(ity,jty)/(rij6*rij6)-chb(ity,jty)/(rij6*rij4)
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160 | endif
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161 |
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162 | eyatcn(ii)=eyatcn(ii)+.5d0*ey
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163 | eyatcn(jj)=eyatcn(jj)+.5d0*ey
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164 |
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165 | enddo ! ... 1-4-partners of i
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166 |
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167 | enddo ! ... atoms i
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168 | enddo ! ... m.s.
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169 |
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170 | enddo ! ... variables
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171 |
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172 | nbc=0
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173 |
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174 | do i=1,nat
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175 | ey=eyatcn(i)
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176 | if (ey.gt.coey) then
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177 | nbc=nbc+1
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178 | ir=nursat(i)
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179 | write(*,'(1x,i4,1x,a4,1x,a4,a2,e11.4)') ir,seq(ir),nmat(i),
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180 | # ': ',ey
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181 | endif
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182 | enddo
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183 |
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184 | return
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185 | end
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186 |
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