[bd2278d] | 1 | ! **************************************************************
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| 2 | !
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| 3 | ! This file contains the subroutines: opeflx,gdtflx
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| 4 | !
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| 5 | ! Copyright 2003-2005 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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[e40e335] | 11 |
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| 12 | subroutine opeflx(nml)
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| 13 |
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[bd2278d] | 14 | ! ......................................................................
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| 15 | ! PURPOSE: Calculate internal energy for FLEX dataset and its partial
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| 16 | ! derivatives vs. variables using recursive algorithm from:
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| 17 | ! Noguti T, Go N, J Phys Soc (Japan) v52 3685-3690 1984; Abe H,
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| 18 | ! Braun W, Noguti T, Go N, Comp Chem v8 239-247 1984; Mazur A K,
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| 19 | ! Abagyan R A, J Biomol Struct Dyn v6 815-832, which I modified
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| 20 | ! for atomic forces instead of simple derivatives (see Lavery R,
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| 21 | ! Sklenar H, Zakrzewska K, Pullman B, J Biomol Struct Dyn v3
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| 22 | ! 989-1014 1986)
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| 23 | !
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| 24 | ! CALLS: gdtflx
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| 25 | ! ......................................................................
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[e40e335] | 26 |
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| 27 | include 'INCL.H'
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| 28 |
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[2d5d396] | 29 | integer nml
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| 30 |
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| 31 | double precision enyflx
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| 32 |
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| 33 | integer ims, i1a, i14, i1, i, i1s, i2s, i2, i2a, j, io, ifivr
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| 34 | integer iad, ia, ib, ic, ilavr, ijhb, iowh, it, ity, iv, ivw, jty
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| 35 | integer jowh, lad, ntlvr
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| 36 | double precision cqi,c, ep, e0, deyds, cqiqj, eynw, eyol, deel
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| 37 | double precision ex, cth, dhb, deyrp, eel, eyds, ey, eyrp, ez
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| 38 | double precision fvr, hhb, gda, gdn, vrn, p, py, px, pz, yfiv
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| 39 |
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| 40 | double precision rij6, rij12, rij, rij2, sr, sr2, vr, xti
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| 41 | double precision xb, xj, xfriv, xfiv, xfi, xfji, xij, xi, xsr
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| 42 | double precision yb, yfi, yfji, yfriv, yi, yij, yj, zfi, yti
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| 43 | double precision zb, zfiv, zfji, zfriv, zij, zi, zj, zti, del
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| 44 |
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| 45 |
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| 46 | double precision xfat, yfat, zfat, xtat, ytat, ztat, xfvr, yfvr
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| 47 | double precision zfvr, xfrvr, yfrvr, zfrvr
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[e40e335] | 48 | dimension xfat(mxat),yfat(mxat),zfat(mxat),
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[bd2278d] | 49 | & xtat(mxat),ytat(mxat),ztat(mxat),
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| 50 | & xfvr(mxvr),yfvr(mxvr),zfvr(mxvr),
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| 51 | & xfrvr(mxvr),yfrvr(mxvr),zfrvr(mxvr)
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[e40e335] | 52 |
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| 53 |
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| 54 | eyel=0.d0
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| 55 | eyvw=0.d0
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| 56 | eyhb=0.d0
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| 57 | eyvr=0.d0
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| 58 | eysm=0.d0
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| 59 |
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| 60 | ntlvr=nvrml(nml)
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| 61 | if (ntlvr.eq.0) then
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[38d77eb] | 62 | write (logString, '(a,i4)')
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[bd2278d] | 63 | & ' opeflx> No variables defined in molecule #',nml
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[e40e335] | 64 | return
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| 65 | endif
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| 66 |
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| 67 | ifivr=ivrml1(nml)
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| 68 | ilavr=ifivr+ntlvr-1
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| 69 |
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| 70 | do i=ifivr,ilavr
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| 71 | gdeyvr(i)=0.d0
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| 72 | xfvr(i)=0.0
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| 73 | yfvr(i)=0.0
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| 74 | zfvr(i)=0.0
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| 75 | xfrvr(i)=0.0
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| 76 | yfrvr(i)=0.0
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| 77 | zfrvr(i)=0.0
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| 78 | enddo
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| 79 |
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| 80 | do i=iatrs1(irsml1(nml)),iatrs2(irsml2(nml))
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| 81 | xfat(i)=0.d0
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| 82 | yfat(i)=0.d0
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| 83 | zfat(i)=0.d0
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| 84 |
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| 85 | xtat(i)=0.d0
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| 86 | ytat(i)=0.d0
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| 87 | ztat(i)=0.d0
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| 88 | enddo
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| 89 |
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| 90 | i1s=imsml1(nml)+nmsml(nml)
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| 91 | i1a=iadml1(nml)+nadml(nml)
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| 92 |
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| 93 | do io=ilavr,ifivr,-1 ! ______ loop over variables in desc. order
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| 94 |
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| 95 | iv=iorvr(io) ! index of var.
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| 96 | ia=iatvr(iv) ! prim.mv.at
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| 97 |
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| 98 | ib=iowat(ia) ! base
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| 99 | xb=xat(ib)
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| 100 | yb=yat(ib)
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| 101 | zb=zat(ib)
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| 102 |
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| 103 | it=ityvr(iv) ! type
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| 104 | ic=iclvr(iv) ! class
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| 105 |
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| 106 | fvr=0.d0
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| 107 |
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| 108 | if (it.eq.3) then ! torsion
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| 109 | ex=xtoat(ib)
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| 110 | ey=ytoat(ib)
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| 111 | ez=ztoat(ib)
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| 112 |
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| 113 | vr=toat(ia)
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| 114 |
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| 115 | e0=e0to(ic)
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| 116 | if (e0.ne.0.d0) then
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| 117 | vrn=vr*rnto(ic)
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| 118 | eyvr=eyvr+e0*(1.d0+sgto(ic)*cos(vrn))
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| 119 | fvr=esnto(ic)*sin(vrn)
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| 120 | endif
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| 121 |
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| 122 | elseif (it.eq.2) then ! b.angle
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| 123 | ex=xbaat(ia)
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| 124 | ey=ybaat(ia)
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| 125 | ez=zbaat(ia)
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| 126 |
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| 127 | vr=baat(ia)
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| 128 |
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| 129 | elseif (it.eq.1) then ! b.length
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| 130 | ex=xtoat(ia)
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| 131 | ey=ytoat(ia)
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| 132 | ez=ztoat(ia)
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| 133 |
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| 134 | vr=blat(ia)
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| 135 |
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| 136 | endif
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| 137 |
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[bd2278d] | 138 | ! ============================================ Energies & Atomic forces
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[e40e335] | 139 |
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| 140 | xfiv=0.d0
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| 141 | yfiv=0.d0
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| 142 | zfiv=0.d0
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| 143 | xfriv=0.d0
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| 144 | yfriv=0.d0
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| 145 | zfriv=0.d0
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| 146 |
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| 147 | i2s=i1s-1 ! last m.s per 'iv'
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| 148 | i1s=imsvr1(iv) ! 1st m.s
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| 149 |
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| 150 | do ims=i1s,i2s ! __ loop over m.s
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| 151 |
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| 152 | i1=latms1(ims)
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| 153 | i2=latms2(ims)
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| 154 |
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| 155 | do i=i1,i2 ! __ loop over atoms i ===================
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| 156 |
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| 157 | ity=ityat(i)
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| 158 | cqi=conv*cgat(i)
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| 159 |
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| 160 | xi=xat(i)
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| 161 | yi=yat(i)
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| 162 | zi=zat(i)
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| 163 |
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| 164 | xfi=xfat(i)
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| 165 | yfi=yfat(i)
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| 166 | zfi=zfat(i)
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| 167 |
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| 168 | xti=xtat(i)
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| 169 | yti=ytat(i)
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| 170 | zti=ztat(i)
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| 171 |
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| 172 | do ivw=ivwat1(i),ivwat2(i) ! loop over vdW-domains of 'i'
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| 173 | do j=lvwat1(ivw),lvwat2(ivw) ! atoms j
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| 174 |
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| 175 | jty=ityat(j)
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| 176 |
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| 177 | xj=xat(j)
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| 178 | yj=yat(j)
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| 179 | zj=zat(j)
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| 180 |
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| 181 | xij=xj-xi
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| 182 | yij=yj-yi
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| 183 | zij=zj-zi
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| 184 |
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| 185 | rij2=xij*xij+yij*yij+zij*zij
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| 186 | rij6=rij2**3
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| 187 | rij12=rij6*rij6
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| 188 | rij=sqrt(rij2)
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| 189 |
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| 190 | cqiqj=cqi*cgat(j)
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| 191 |
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| 192 | if (epsd) then
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| 193 |
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| 194 | sr=slp_f*rij
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| 195 | sr2=sr*sr
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| 196 | xsr=(plt-1.d0)*exp(-sr)/2.d0
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| 197 | ep=plt-(sr2+2.d0*sr+2.d0)*xsr
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| 198 |
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| 199 | eel=cqiqj/(rij*ep)
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| 200 | eyel=eyel+eel
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| 201 | deel=eel+cqiqj*(slp_f*sr2*xsr)/(ep*ep)
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| 202 |
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| 203 | else
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| 204 |
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| 205 | eel=cqiqj/rij
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| 206 | eyel=eyel+eel
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| 207 | deel=eel
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| 208 |
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| 209 | endif
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| 210 |
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| 211 |
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| 212 | eyrp=aij(ity,jty)/rij12
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| 213 | eyds=cij(ity,jty)/rij6
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| 214 |
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| 215 | c=(-12.d0*eyrp+6.d0*eyds- deel)/rij
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| 216 |
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| 217 | xij=xij/rij
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| 218 | yij=yij/rij
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| 219 | zij=zij/rij
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| 220 |
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| 221 | xfji=c*xij
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| 222 | yfji=c*yij
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| 223 | zfji=c*zij
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| 224 |
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| 225 | ijhb=ihbty(ity,jty)
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| 226 | if (ijhb.ne.0.and.rij.le.cohb) then ! HB Possible
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| 227 | if (ijhb.gt.0) then ! i=H,j=acceptor
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| 228 | iowh=iowat(i)
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| 229 | px=xi-xat(iowh)
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| 230 | py=yi-yat(iowh)
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| 231 | pz=zi-zat(iowh)
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| 232 | else ! i=acceptor,j=H
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| 233 | jowh=iowat(j)
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| 234 | px=xat(jowh)-xj
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| 235 | py=yat(jowh)-yj
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| 236 | pz=zat(jowh)-zj
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| 237 | endif
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| 238 |
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| 239 | p=sqrt(px*px+py*py+pz*pz)
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| 240 | px=px/p
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| 241 | py=py/p
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| 242 | pz=pz/p
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| 243 |
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| 244 | cth=xij*px+yij*py+zij*pz
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| 245 |
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| 246 | if (cth.gt.0.d0) then
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| 247 |
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| 248 | deyrp=(ahb(ity,jty)-aij(ity,jty))/rij12
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| 249 | deyds=(chb(ity,jty)-cij(ity,jty))/rij6
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| 250 |
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| 251 | dhb=deyrp-deyds
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| 252 | eyhb=eyhb+eyrp-eyds+cth*dhb
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| 253 |
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| 254 | if (ijhb.gt.0) then ! i=H
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| 255 | xti=xti +dhb * (zij*py-yij*pz)
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| 256 | yti=yti +dhb * (xij*pz-zij*px)
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| 257 | zti=zti +dhb * (yij*px-xij*py)
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| 258 | else ! j=H
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| 259 | xtat(j)=xtat(j) +dhb * (zij*py-yij*pz)
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| 260 | ytat(j)=ytat(j) +dhb * (xij*pz-zij*px)
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| 261 | ztat(j)=ztat(j) +dhb * (yij*px-xij*py)
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| 262 | endif
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| 263 |
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| 264 | dhb=dhb/rij
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| 265 | hhb=cth*(7.d0*deyds-13.d0*deyrp)/rij
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| 266 |
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| 267 | xfji=xfji+ dhb*px+ hhb*xij
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| 268 | yfji=yfji+ dhb*py+ hhb*yij
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| 269 | zfji=zfji+ dhb*pz+ hhb*zij
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[bd2278d] | 270 | ! __________________________________________________ No Hydrogen Bond
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[e40e335] | 271 | else
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| 272 | eyvw=eyvw+eyrp-eyds
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| 273 | endif
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| 274 | else
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| 275 | eyvw=eyvw+eyrp-eyds
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| 276 | endif
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| 277 |
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| 278 | xfi=xfi+xfji
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| 279 | yfi=yfi+yfji
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| 280 | zfi=zfi+zfji
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| 281 |
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| 282 | xfat(j)=xfat(j)-xfji
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| 283 | yfat(j)=yfat(j)-yfji
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| 284 | zfat(j)=zfat(j)-zfji
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| 285 |
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| 286 | enddo ! ... atoms j
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| 287 | enddo ! ... vdW-domains of i
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| 288 |
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| 289 | do i14=i14at1(i),i14at2(i) ! loop over 1-4 partn. of 'i'
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| 290 | j=l14at(i14)
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| 291 |
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| 292 | jty=ityat(j)
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| 293 |
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| 294 | xj=xat(j)
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| 295 | yj=yat(j)
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| 296 | zj=zat(j)
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| 297 |
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| 298 | xij=xj-xi
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| 299 | yij=yj-yi
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| 300 | zij=zj-zi
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| 301 |
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| 302 | rij2=xij*xij+yij*yij+zij*zij
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| 303 | rij6=rij2**3
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| 304 | rij12=rij6*rij6
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| 305 | rij=sqrt(rij2)
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| 306 |
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| 307 | cqiqj=cqi*cgat(j)
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| 308 |
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| 309 | if (epsd) then
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| 310 |
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| 311 | sr=slp_f*rij
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| 312 | sr2=sr*sr
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| 313 | xsr=(plt-1.d0)*exp(-sr)/2.d0
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| 314 | ep=plt-(sr2+2.d0*sr+2.d0)*xsr
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| 315 |
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| 316 | eel=cqiqj/(rij*ep)
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| 317 | eyel=eyel+eel
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| 318 | deel=eel+cqiqj*(slp_f*sr2*xsr)/(ep*ep)
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| 319 |
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| 320 | else
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| 321 |
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| 322 | eel=cqiqj/rij
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| 323 | eyel=eyel+eel
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| 324 | deel=eel
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| 325 |
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| 326 | endif
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| 327 |
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| 328 | eyrp=a14(ity,jty)/rij12
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| 329 | eyds=cij(ity,jty)/rij6
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| 330 |
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| 331 | c=(-12.d0*eyrp+6.d0*eyds- deel )/rij
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| 332 |
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| 333 | xij=xij/rij
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| 334 | yij=yij/rij
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| 335 | zij=zij/rij
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| 336 |
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| 337 | xfji=c*xij
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| 338 | yfji=c*yij
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| 339 | zfji=c*zij
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| 340 |
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| 341 | ijhb=ihbty(ity,jty)
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| 342 | if (ijhb.ne.0.and.rij.le.cohb) then ! HB Possible
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| 343 | if (ijhb.gt.0) then ! i=H,j=acceptor
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| 344 | iowh=iowat(i)
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| 345 | px=xi-xat(iowh)
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| 346 | py=yi-yat(iowh)
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| 347 | pz=zi-zat(iowh)
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| 348 | else ! i=acceptor,j=H
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| 349 | jowh=iowat(j)
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| 350 | px=xat(jowh)-xj
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| 351 | py=yat(jowh)-yj
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| 352 | pz=zat(jowh)-zj
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| 353 | endif
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| 354 |
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| 355 | p=sqrt(px*px+py*py+pz*pz)
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| 356 | px=px/p
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| 357 | py=py/p
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| 358 | pz=pz/p
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| 359 |
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| 360 | cth=xij*px+yij*py+zij*pz
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| 361 |
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| 362 | if (cth.gt.0.d0) then
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| 363 |
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| 364 | deyrp=(ahb(ity,jty)-a14(ity,jty))/rij12
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| 365 | deyds=(chb(ity,jty)-cij(ity,jty))/rij6
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| 366 |
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| 367 | dhb=deyrp-deyds
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| 368 | eyhb=eyhb+eyrp-eyds+cth*dhb
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| 369 |
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| 370 | if (ijhb.gt.0) then ! i=H
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| 371 | xti=xti -dhb * (yij*pz-zij*py)
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| 372 | yti=yti -dhb * (zij*px-xij*pz)
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| 373 | zti=zti -dhb * (xij*py-yij*px)
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| 374 | else ! j=H
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| 375 | xtat(j)=xtat(j) +dhb * (yij*pz-zij*py)
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| 376 | ytat(j)=ytat(j) +dhb * (zij*px-xij*pz)
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| 377 | ztat(j)=ztat(j) +dhb * (xij*py-yij*px)
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| 378 | endif
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| 379 |
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| 380 | dhb=dhb/rij
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| 381 | hhb=cth*(7.d0*deyds-13.d0*deyrp)/rij
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| 382 |
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| 383 | xfji=xfji+ dhb*px+ hhb*xij
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| 384 | yfji=yfji+ dhb*py+ hhb*yij
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| 385 | zfji=zfji+ dhb*pz+ hhb*zij
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[bd2278d] | 386 | ! __________________________________________________ No Hydrogen Bond
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[e40e335] | 387 | else
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| 388 | eyvw=eyvw+eyrp-eyds
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| 389 | endif
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| 390 | else
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| 391 | eyvw=eyvw+eyrp-eyds
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| 392 | endif
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| 393 |
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| 394 | xfi=xfi+xfji
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| 395 | yfi=yfi+yfji
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| 396 | zfi=zfi+zfji
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| 397 |
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| 398 | xfat(j)=xfat(j)-xfji
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| 399 | yfat(j)=yfat(j)-yfji
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| 400 | zfat(j)=zfat(j)-zfji
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| 401 |
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| 402 | enddo ! ... 1-4-partners of i
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| 403 |
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| 404 | xfat(i)=xfi
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| 405 | yfat(i)=yfi
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| 406 | zfat(i)=zfi
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| 407 | xtat(i)=xti
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| 408 | ytat(i)=yti
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| 409 | ztat(i)=zti
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| 410 |
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| 411 | xfiv=xfiv + xfi
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| 412 | yfiv=yfiv + yfi
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| 413 | zfiv=zfiv + zfi
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| 414 |
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| 415 | xfriv=xfriv + yfi*zi-zfi*yi + xti
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| 416 | yfriv=yfriv + zfi*xi-xfi*zi + yti
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| 417 | zfriv=zfriv + xfi*yi-yfi*xi + zti
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| 418 |
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| 419 | enddo ! ... atoms i
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| 420 | enddo ! ... m.s.
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| 421 |
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| 422 | i2a=i1a-1 ! last 'added' var.
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| 423 | i1a=iadvr1(iv) ! 1st 'added' var.
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| 424 |
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| 425 | do iad=i1a,i2a
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| 426 | lad=ladvr(iad)
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| 427 | xfiv=xfiv+xfvr(lad)
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| 428 | yfiv=yfiv+yfvr(lad)
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| 429 | zfiv=zfiv+zfvr(lad)
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| 430 | xfriv=xfriv+xfrvr(lad)
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| 431 | yfriv=yfriv+yfrvr(lad)
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| 432 | zfriv=zfriv+zfrvr(lad)
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| 433 | enddo
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| 434 |
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| 435 | xfvr(iv)=xfiv
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| 436 | yfvr(iv)=yfiv
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| 437 | zfvr(iv)=zfiv
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| 438 | xfrvr(iv)=xfriv
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| 439 | yfrvr(iv)=yfriv
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| 440 | zfrvr(iv)=zfriv
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| 441 |
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| 442 | if (it.eq.3.or.it.eq.2) then ! torsion,b.angle
|
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| 443 |
|
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| 444 | gdeyvr(iv)= (ey*zb-ez*yb)*xfiv+(ez*xb-ex*zb)*yfiv+
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[bd2278d] | 445 | & (ex*yb-ey*xb)*zfiv
|
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| 446 | & +ex*xfriv+ey*yfriv+ez*zfriv -fvr
|
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[e40e335] | 447 |
|
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| 448 | elseif (it.eq.1) then ! b.length
|
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| 449 |
|
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| 450 | gdeyvr(iv)= -(ex*xfiv+ey*yfiv+ez*zfiv) -fvr
|
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| 451 |
|
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| 452 | endif
|
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| 453 |
|
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| 454 | if (tesgrd) call gdtflx(nml,iv) ! grad.-test
|
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| 455 |
|
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| 456 | enddo ! ... variables
|
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| 457 |
|
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| 458 | eysm= eyel+eyvw+eyhb+eyvr
|
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| 459 |
|
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| 460 | return
|
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| 461 | end
|
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[bd2278d] | 462 | ! *****************************
|
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[e40e335] | 463 | subroutine gdtflx(nml,iv)
|
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| 464 |
|
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[bd2278d] | 465 | ! .....................................................................
|
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| 466 | ! PURPOSE: calculate partial derivative of internal energy for molecule
|
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| 467 | ! 'nml' vs. variable 'iv' NUMERICALLY and compare with
|
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| 468 | ! its value obtained analytically
|
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| 469 | !
|
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| 470 | ! CALLS: setvar, enyflx
|
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| 471 | ! .....................................................................
|
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[e40e335] | 472 |
|
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| 473 | include 'INCL.H'
|
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| 474 |
|
---|
[2d5d396] | 475 | integer nml, iv, it, i
|
---|
| 476 | double precision enyflx
|
---|
| 477 |
|
---|
| 478 | double precision del
|
---|
[e40e335] | 479 | parameter (del=1.d-7)
|
---|
| 480 |
|
---|
[2d5d396] | 481 | double precision eynw, eyol, gda, gdn, ovr, vlvrx
|
---|
[e40e335] | 482 | dimension vlvrx(mxvr)
|
---|
| 483 |
|
---|
[bd2278d] | 484 | ! ____________________________ get & save values of variables
|
---|
[e40e335] | 485 | do i=1,ivrml1(ntlml)+nvrml(ntlml)-1
|
---|
| 486 | it=ityvr(i) ! type
|
---|
| 487 | if (it.eq.3) then ! torsion
|
---|
| 488 | vlvrx(i)=toat(iatvr(i))
|
---|
| 489 | elseif (it.eq.2) then ! b.angle
|
---|
| 490 | vlvrx(i)=baat(iatvr(i))
|
---|
| 491 | elseif (it.eq.1) then ! b.length
|
---|
| 492 | vlvrx(i)=blat(iatvr(i))
|
---|
| 493 | endif
|
---|
| 494 | enddo
|
---|
| 495 |
|
---|
| 496 | ovr=vlvrx(iv)
|
---|
| 497 | eyol=enyflx(nml)
|
---|
| 498 |
|
---|
| 499 | vlvrx(iv)=ovr+del ! change variable 'iv' by 'del'
|
---|
| 500 | call setvar(nml,vlvrx)
|
---|
| 501 | eynw=enyflx(nml) ! new energy
|
---|
| 502 |
|
---|
| 503 | gdn=(eynw-eyol)/del ! numerical derivative
|
---|
| 504 | gda=gdeyvr(iv) ! analytical der.
|
---|
| 505 |
|
---|
[38d77eb] | 506 | write (logString, '(1x,2a,2(e12.6,a))') nmvr(iv),': ',gda,' (',
|
---|
[bd2278d] | 507 | & abs(gda-gdn),')'
|
---|
[e40e335] | 508 |
|
---|
[bd2278d] | 509 | ! _________________________ restore
|
---|
[e40e335] | 510 | vlvrx(iv)=ovr
|
---|
| 511 | call setvar(nml,vlvrx)
|
---|
| 512 |
|
---|
| 513 | return
|
---|
| 514 | end
|
---|
| 515 |
|
---|