[e40e335] | 1 | c **************************************************************
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| 2 | c
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| 3 | c This file contains the subroutines: enyflx
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| 4 | c
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| 5 | c Copyright 2003 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 |
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| 13 | real*8 function enyflx(nml)
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| 14 |
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| 15 | c .......................................................................
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| 16 | c
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| 17 | c PURPOSE: Calculate internal energy of molecule 'nml' with FLEX dataset
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| 18 | c
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| 19 | c CALLS: none
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| 20 | c
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| 21 | c .......................................................................
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| 22 |
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| 23 | include 'INCL.H'
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| 24 |
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| 25 | ntlvr=nvrml(nml)
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| 26 | if (ntlvr.eq.0) then
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| 27 | write (*,'(a,i4)')
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| 28 | # ' enyflx> No variables defined in molecule #',nml
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| 29 | return
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| 30 | endif
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| 31 |
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| 32 | enyflx=0.0
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| 33 | eyel=0.0
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| 34 | eyvw=0.0
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| 35 | eyhb=0.0
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| 36 | eyvr=0.0
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| 37 |
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| 38 | ifivr=ivrml1(nml)
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| 39 | i1s=imsml1(nml)+nmsml(nml)
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| 40 |
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| 41 | do io=ifivr+ntlvr-1,ifivr,-1 ! ______ over variables in desc. order
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| 42 | iv=iorvr(io) ! index of var.
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| 43 |
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| 44 | ia=iatvr(iv) ! prim.mv.at
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| 45 | it=ityvr(iv) ! type
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| 46 | ic=iclvr(iv) ! class
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| 47 |
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| 48 | if (it.eq.3) then ! torsion
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| 49 | vr=toat(ia)
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| 50 |
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| 51 | e0=e0to(ic)
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| 52 | if (e0.ne.0.0) eyvr=eyvr+e0*(1.0+sgto(ic)*cos(vr*rnto(ic)))
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| 53 |
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| 54 | elseif (it.eq.2) then ! b.angle
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| 55 | vr=baat(ia)
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| 56 | elseif (it.eq.1) then ! b.length
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| 57 | vr=blat(ia)
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| 58 | endif
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| 59 |
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| 60 | i2s=i1s-1 ! last m.s per 'iv'
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| 61 | i1s=imsvr1(iv) ! 1st m.s
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| 62 |
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| 63 | do ims=i1s,i2s ! __ loop over m.s
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| 64 | i1=latms1(ims)
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| 65 | i2=latms2(ims)
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| 66 |
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| 67 | do i=i1,i2 ! __ loop over atoms i ===================
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| 68 |
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| 69 | ity=ityat(i)
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| 70 | cqi=conv*cgat(i)
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| 71 |
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| 72 | xi=xat(i)
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| 73 | yi=yat(i)
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| 74 | zi=zat(i)
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| 75 |
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| 76 | do ivw=ivwat1(i),ivwat2(i) ! over vdW-domains of 'i'
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| 77 | do j=lvwat1(ivw),lvwat2(ivw) ! atoms j
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| 78 |
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| 79 | jty=ityat(j)
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| 80 |
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| 81 | xj=xat(j)
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| 82 | yj=yat(j)
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| 83 | zj=zat(j)
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| 84 |
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| 85 | xij=xj-xi
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| 86 | yij=yj-yi
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| 87 | zij=zj-zi
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| 88 |
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| 89 | rij2=xij*xij+yij*yij+zij*zij
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| 90 | rij6=rij2**3
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| 91 | rij12=rij6*rij6
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| 92 | rij=sqrt(rij2)
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| 93 | if(epsd) then
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| 94 | c --------------------------------- distance dependent dielectric constant
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| 95 | sr=slp_f*rij
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| 96 | ep=plt-(sr*sr+2.0*sr+2.0)*(plt-1.0)*exp(-sr)/2.0
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| 97 | else
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| 98 | ep=1.0d0
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| 99 | end if
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| 100 |
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| 101 | eyel=eyel+cqi*cgat(j)/(rij*ep)
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| 102 |
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| 103 | evw=aij(ity,jty)/rij12-cij(ity,jty)/rij6
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| 104 |
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| 105 | ijhb=ihbty(ity,jty)
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| 106 | if (ijhb.ne.0.and.rij.le.cohb) then ! HB Possible
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| 107 |
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| 108 | if (ijhb.gt.0) then ! i=H,j=acceptor
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| 109 | iowh=iowat(i)
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| 110 | px=xi-xat(iowh)
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| 111 | py=yi-yat(iowh)
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| 112 | pz=zi-zat(iowh)
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| 113 | else ! i=acceptor,j=H
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| 114 | jowh=iowat(j)
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| 115 | px=xat(jowh)-xj
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| 116 | py=yat(jowh)-yj
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| 117 | pz=zat(jowh)-zj
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| 118 | endif
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| 119 |
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| 120 | cth=(xij*px+yij*py+zij*pz)/(rij*
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| 121 | # sqrt(px*px+py*py+pz*pz))
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| 122 |
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| 123 | if (cth.gt.0.0) then
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| 124 | eyhb=eyhb+ evw + cth*(
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| 125 | # (ahb(ity,jty)-aij(ity,jty))/rij12-
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| 126 | # (chb(ity,jty)-cij(ity,jty))/rij6 )
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| 127 | else ! No Hydrogen Bond
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| 128 | eyvw=eyvw + evw
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| 129 | endif
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| 130 | else
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| 131 | eyvw=eyvw + evw
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| 132 | endif
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| 133 |
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| 134 | enddo ! ... atoms j
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| 135 | enddo ! ... vdW-domains of i
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| 136 |
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| 137 | do i14=i14at1(i),i14at2(i) ! over 1-4 partners of 'i'
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| 138 | j=l14at(i14)
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| 139 |
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| 140 | jty=ityat(j)
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| 141 |
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| 142 | xj=xat(j)
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| 143 | yj=yat(j)
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| 144 | zj=zat(j)
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| 145 |
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| 146 | xij=xj-xi
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| 147 | yij=yj-yi
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| 148 | zij=zj-zi
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| 149 |
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| 150 | rij2=xij*xij+yij*yij+zij*zij
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| 151 | rij6=rij2**3
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| 152 | rij12=rij6*rij6
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| 153 | rij=sqrt(rij2)
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| 154 | if(epsd) then
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| 155 | c --------------------------------- distance dependent dielectric constant
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| 156 | sr=slp_f*rij
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| 157 | ep=plt-(sr*sr+2.0*sr+2.0)*(plt-1.)*exp(-sr)/2.0
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| 158 | else
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| 159 | ep=1.0d0
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| 160 | end if
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| 161 |
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| 162 | eyel=eyel+ cqi*cgat(j)/(rij*ep)
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| 163 |
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| 164 | evw=a14(ity,jty)/rij12-cij(ity,jty)/rij6
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| 165 |
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| 166 | ijhb=ihbty(ity,jty)
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| 167 | if (ijhb.ne.0.and.rij.le.cohb) then ! HB Possible
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| 168 |
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| 169 | if (ijhb.gt.0) then ! i=H,j=acceptor
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| 170 | iowh=iowat(i)
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| 171 | px=xi-xat(iowh)
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| 172 | py=yi-yat(iowh)
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| 173 | pz=zi-zat(iowh)
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| 174 | else ! i=acceptor,j=H
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| 175 | jowh=iowat(j)
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| 176 | px=xat(jowh)-xj
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| 177 | py=yat(jowh)-yj
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| 178 | pz=zat(jowh)-zj
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| 179 | endif
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| 180 |
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| 181 | cth=(xij*px+yij*py+zij*pz)/(rij*
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| 182 | # sqrt(px*px+py*py+pz*pz))
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| 183 |
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| 184 | if (cth.gt.0.0) then
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| 185 | eyhb=eyhb+ evw + cth*(
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| 186 | # (ahb(ity,jty)-a14(ity,jty))/rij12-
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| 187 | # (chb(ity,jty)-cij(ity,jty))/rij6 )
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| 188 | else ! No Hydrogen Bond
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| 189 | eyvw=eyvw + evw
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| 190 | endif
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| 191 | else
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| 192 | eyvw=eyvw + evw
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| 193 | endif
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| 194 |
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| 195 | enddo ! ... 1-4-partners of i
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| 196 |
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| 197 | enddo ! ... atoms i
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| 198 | enddo ! ... m.s.
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| 199 |
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| 200 | enddo ! ... variables
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| 201 |
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| 202 | eysm = eyel + eyvw + eyhb + eyvr
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| 203 | enyflx=eysm
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| 204 | return
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| 205 | end
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| 206 |
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