| 1 | ! **************************************************************
|
|---|
| 2 | !
|
|---|
| 3 | ! This file contains the subroutines: cnteny
|
|---|
| 4 | !
|
|---|
| 5 | ! Copyright 2005 Frank Eisenmenger, U.H.E. Hansmann,
|
|---|
| 6 | ! Shura Hayryan, Chin-Ku
|
|---|
| 7 | ! Copyright 2007 Frank Eisenmenger, U.H.E. Hansmann,
|
|---|
| 8 | ! Jan H. Meinke, Sandipan Mohanty
|
|---|
| 9 | !
|
|---|
| 10 | ! **************************************************************
|
|---|
| 11 |
|
|---|
| 12 | subroutine cnteny(nml)
|
|---|
| 13 |
|
|---|
| 14 | ! ................................................................................
|
|---|
| 15 | ! PURPOSE: Calculate atomic contact energy of molecule 'nml' with ECEPP parameters
|
|---|
| 16 | !
|
|---|
| 17 | ! CALLS: nursat
|
|---|
| 18 | ! ................................................................................
|
|---|
| 19 |
|
|---|
| 20 | include 'INCL.H'
|
|---|
| 21 |
|
|---|
| 22 | double precision coeycn, coey, eyatcn, cqi, xi, yi, zi, xij, yij
|
|---|
| 23 | double precision zij, rij2, rij4, rij6, rij, sr, ep, ey
|
|---|
| 24 |
|
|---|
| 25 | integer ieyel, ntlvr, nml, iat1, nat, i, ifivr, i1s, io, iv, ia
|
|---|
| 26 | integer it, ic, i2s, ims, i1, i2, ii, ity, ivw, j, jj, jty, i14
|
|---|
| 27 | integer nbc, ir, nursat, idxat
|
|---|
| 28 |
|
|---|
| 29 | parameter (coeycn=2.d0) ! min. cont. energy to display
|
|---|
| 30 |
|
|---|
| 31 | dimension eyatcn(mxat),idxat(mxat)
|
|---|
| 32 |
|
|---|
| 33 |
|
|---|
| 34 | ieyel=0 ! =1, if count electrost. energy
|
|---|
| 35 |
|
|---|
| 36 | ntlvr=nvrml(nml)
|
|---|
| 37 |
|
|---|
| 38 | if (ntlvr.eq.0) then
|
|---|
| 39 | write (logString, '(a,i4)')
|
|---|
| 40 | & ' cnteny> No variables defined in molecule #',nml
|
|---|
| 41 | return
|
|---|
| 42 | endif
|
|---|
| 43 |
|
|---|
| 44 | if (ieyel.eq.1) then
|
|---|
| 45 | coey=5.d0*coeycn
|
|---|
| 46 | else
|
|---|
| 47 | coey=coeycn
|
|---|
| 48 | endif
|
|---|
| 49 |
|
|---|
| 50 | iat1=iatrs1(irsml1(nml))-1 ! last atom before 'nml'
|
|---|
| 51 | nat=iatrs2(irsml2(nml))-iat1 ! no. of atoms in 'nml'
|
|---|
| 52 |
|
|---|
| 53 | do i=1,nat
|
|---|
| 54 | eyatcn(i)=0.d0
|
|---|
| 55 | enddo
|
|---|
| 56 |
|
|---|
| 57 |
|
|---|
| 58 | ifivr=ivrml1(nml)
|
|---|
| 59 | i1s=imsml1(nml)+nmsml(nml)
|
|---|
| 60 |
|
|---|
| 61 | do io=ifivr+ntlvr-1,ifivr,-1 ! ______ over variables in desc. order
|
|---|
| 62 | iv=iorvr(io) ! index of var.
|
|---|
| 63 |
|
|---|
| 64 | ia=iatvr(iv) ! prim.mv.at
|
|---|
| 65 | it=ityvr(iv) ! type
|
|---|
| 66 | ic=iclvr(iv) ! class
|
|---|
| 67 |
|
|---|
| 68 | i2s=i1s-1 ! last m.s per 'iv'
|
|---|
| 69 | i1s=imsvr1(iv) ! 1st m.s
|
|---|
| 70 |
|
|---|
| 71 | do ims=i1s,i2s ! __ loop over m.s
|
|---|
| 72 | i1=latms1(ims)
|
|---|
| 73 | i2=latms2(ims)
|
|---|
| 74 |
|
|---|
| 75 | do i=i1,i2 ! __ over atoms i ===================
|
|---|
| 76 |
|
|---|
| 77 | ii=i-iat1
|
|---|
| 78 |
|
|---|
| 79 | ity=ityat(i)
|
|---|
| 80 | cqi=conv*cgat(i)
|
|---|
| 81 |
|
|---|
| 82 | xi=xat(i)
|
|---|
| 83 | yi=yat(i)
|
|---|
| 84 | zi=zat(i)
|
|---|
| 85 |
|
|---|
| 86 | do ivw=ivwat1(i),ivwat2(i) ! vdW-domains of 'i'
|
|---|
| 87 | do j=lvwat1(ivw),lvwat2(ivw) ! atoms j
|
|---|
| 88 |
|
|---|
| 89 | jj=j-iat1
|
|---|
| 90 |
|
|---|
| 91 | jty=ityat(j)
|
|---|
| 92 |
|
|---|
| 93 | xij=xat(j)-xi
|
|---|
| 94 | yij=yat(j)-yi
|
|---|
| 95 | zij=zat(j)-zi
|
|---|
| 96 |
|
|---|
| 97 | rij2=xij*xij+yij*yij+zij*zij
|
|---|
| 98 | rij4=rij2*rij2
|
|---|
| 99 | rij6=rij4*rij2
|
|---|
| 100 |
|
|---|
| 101 | if (ieyel.eq.1) then
|
|---|
| 102 |
|
|---|
| 103 | rij=sqrt(rij2)
|
|---|
| 104 |
|
|---|
| 105 | if (epsd) then
|
|---|
| 106 | sr=slp*rij
|
|---|
| 107 | ep=plt-(sr*sr+2.0*sr+2.0)*(plt-1.0)*exp(-sr)/2.0
|
|---|
| 108 | else
|
|---|
| 109 | ep = 1.0d0
|
|---|
| 110 | endif
|
|---|
| 111 |
|
|---|
| 112 | ey=cqi*cgat(j)/(rij*ep)
|
|---|
| 113 |
|
|---|
| 114 | eyatcn(ii)=eyatcn(ii)+.5d0*ey
|
|---|
| 115 | eyatcn(jj)=eyatcn(jj)+.5d0*ey
|
|---|
| 116 |
|
|---|
| 117 | endif ! eyel
|
|---|
| 118 |
|
|---|
| 119 | if (ihbty(ity,jty).eq.0) then
|
|---|
| 120 | ey=aij(ity,jty)/(rij6*rij6)-cij(ity,jty)/rij6
|
|---|
| 121 | else ! HB
|
|---|
| 122 | ey=ahb(ity,jty)/(rij6*rij6)-chb(ity,jty)/(rij6*rij4)
|
|---|
| 123 | endif
|
|---|
| 124 |
|
|---|
| 125 | eyatcn(ii)=eyatcn(ii)+.5d0*ey
|
|---|
| 126 | eyatcn(jj)=eyatcn(jj)+.5d0*ey
|
|---|
| 127 |
|
|---|
| 128 | enddo ! ... atoms j
|
|---|
| 129 | enddo ! ... vdW-domains of i
|
|---|
| 130 |
|
|---|
| 131 | do i14=i14at1(i),i14at2(i) ! over 1-4 partn. of 'i'
|
|---|
| 132 | j=l14at(i14)
|
|---|
| 133 |
|
|---|
| 134 | jj=j-iat1
|
|---|
| 135 |
|
|---|
| 136 | jty=ityat(j)
|
|---|
| 137 |
|
|---|
| 138 | xij=xat(j)-xi
|
|---|
| 139 | yij=yat(j)-yi
|
|---|
| 140 | zij=zat(j)-zi
|
|---|
| 141 | rij2=xij*xij+yij*yij+zij*zij
|
|---|
| 142 | rij4=rij2*rij2
|
|---|
| 143 | rij6=rij4*rij2
|
|---|
| 144 |
|
|---|
| 145 | if (ieyel.eq.1) then
|
|---|
| 146 |
|
|---|
| 147 | rij = sqrt(rij2)
|
|---|
| 148 |
|
|---|
| 149 | if (epsd) then
|
|---|
| 150 | sr=slp*rij
|
|---|
| 151 | ep=plt-(sr*sr+2.0*sr+2.0)*(plt-1.0)*exp(-sr)/2.0
|
|---|
| 152 | else
|
|---|
| 153 | ep=1.0d0
|
|---|
| 154 | endif
|
|---|
| 155 |
|
|---|
| 156 | ey=cqi*cgat(j)/(rij*ep)
|
|---|
| 157 |
|
|---|
| 158 | eyatcn(ii)=eyatcn(ii)+.5d0*ey
|
|---|
| 159 | eyatcn(jj)=eyatcn(jj)+.5d0*ey
|
|---|
| 160 |
|
|---|
| 161 | endif ! eel
|
|---|
| 162 |
|
|---|
| 163 | if (ihbty(ity,jty).eq.0) then
|
|---|
| 164 | ey=a14(ity,jty)/(rij6*rij6)-cij(ity,jty)/rij6
|
|---|
| 165 | else
|
|---|
| 166 | ey=ahb(ity,jty)/(rij6*rij6)-chb(ity,jty)/(rij6*rij4)
|
|---|
| 167 | endif
|
|---|
| 168 |
|
|---|
| 169 | eyatcn(ii)=eyatcn(ii)+.5d0*ey
|
|---|
| 170 | eyatcn(jj)=eyatcn(jj)+.5d0*ey
|
|---|
| 171 |
|
|---|
| 172 | enddo ! ... 1-4-partners of i
|
|---|
| 173 |
|
|---|
| 174 | enddo ! ... atoms i
|
|---|
| 175 | enddo ! ... m.s.
|
|---|
| 176 |
|
|---|
| 177 | enddo ! ... variables
|
|---|
| 178 |
|
|---|
| 179 | nbc=0
|
|---|
| 180 |
|
|---|
| 181 | do i=1,nat
|
|---|
| 182 | ey=eyatcn(i)
|
|---|
| 183 | if (ey.gt.coey) then
|
|---|
| 184 | nbc=nbc+1
|
|---|
| 185 | ir=nursat(i)
|
|---|
| 186 | write (logString, '(1x,i4,1x,a4,1x,a4,a2,e11.4)') ir,seq(ir),
|
|---|
| 187 | & nmat(i), ': ',ey
|
|---|
| 188 | endif
|
|---|
| 189 | enddo
|
|---|
| 190 |
|
|---|
| 191 | return
|
|---|
| 192 | end
|
|---|
| 193 |
|
|---|
