| 1 | ! **************************************************************
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| 2 | !
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| 3 | ! This file contains the subroutines: cnteny
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| 4 | !
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| 5 | ! Copyright 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 cnteny(nml)
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| 13 |
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| 14 | ! ................................................................................
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| 15 | ! PURPOSE: Calculate atomic contact energy of molecule 'nml' with ECEPP parameters
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| 16 | !
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| 17 | ! CALLS: nursat
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| 18 | ! ................................................................................
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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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