1 | ! **************************************************************
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2 | !
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3 | ! This file contains the subroutines: init_molecule
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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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11 | ! FIXME: Data in varfile determines which molecule is changed.
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12 |
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13 | subroutine init_molecule(iabin,grpn,grpc,seqfile,varfile)
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14 |
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15 | ! ----------------------------------------------------------
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16 | ! PURPOSE: construct starting structure of molecule(s)
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17 | !
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18 | ! iabin = 1 : ab Initio using sequence &
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19 | ! variables given in input files
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20 | ! iabin != 1 : sequence, variable information
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21 | ! from PDB-file
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22 | !
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23 | ! grpn: N-terminal group
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24 | ! grpc: C-terminal group
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25 | !
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26 | ! CALLS: addend,bldmol,c_alfa,getmol,iendst, mklist, nursvr,
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27 | ! pdbread,pdbvars,redseq,redvar,setmvs
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28 | !
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29 | ! ----------------------------------------------------------
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30 |
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31 | include 'INCL.H'
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32 | include 'INCP.H'
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33 |
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34 | integer iabin, iendst, ntl, i, j, l, it, ier, ir, nursvr, i1, i2
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35 | integer its
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36 |
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37 | Cf2py character*80 optional, intent(in) :: seqfile = ' '
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38 | Cf2py character*80 optional, intent(in) :: varfile = ' '
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39 |
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40 | character grpn*4,grpc*4
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41 | character navr*3, nars*4
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42 | character seqfile*80, varfile*80
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43 | integer ontlml
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44 | logical readFromStdin
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45 |
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46 | ontlml = 1
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47 | readFromStdin = .false.
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48 |
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49 | write (logString, *) 'init_molecule: Solvent: ', itysol
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50 | if (iabin.eq.1) then
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51 |
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52 | ! ----------------------------------------- get sequence for molecule(s)
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53 | lunseq=11
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54 | if (ntlml.gt.0) then
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55 | ontlml = ntlml + 1
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56 | endif
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57 | if (iendst(seqfile).le.1.or.seqfile.eq.' ') then
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58 | 1 write (logString, '(/,a,$)') ' file with SEQUENCE:'
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59 | seqfil=' '
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60 | read (*,'(a)',err=1) seqfil
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61 | readFromStdin = .true.
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62 | else
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63 | seqfil = seqfile
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64 | endif
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65 | call redseq
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66 |
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67 | write (logString, *) 'File with sequence is ',
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68 | & seqfil(1:iendst(seqfil))
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69 |
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70 | ! --------------------------------- read & assemble data from libraries
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71 | ! initial coordinates, interaction lists
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72 |
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73 | ntl = ntlml
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74 | do i=ontlml, ntl
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75 |
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76 | call getmol(i) ! assemble data from libraries
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77 |
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78 | do j=1,6 ! initialize global parameters
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79 | gbpr(j,i)=0.d0
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80 | enddo
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81 |
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82 | call bldmol(i) ! co-ordinates
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83 |
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84 | ntlml = i
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85 | call addend(i,grpn,grpc) ! modify ends
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86 | call setmvs(i) ! determine sets of moving atoms for given variables
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87 | call mklist(i) ! compile lists of interaction partners
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88 |
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89 | enddo
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90 |
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91 | ! --------------------------- Read the initial conformation if necessary
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92 | if(readFromStdin) then
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93 | write (logString, '(a,$)') ' file with VARIABLES:'
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94 | !
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95 | varfil=' '
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96 | read(*,'(a)',end=2,err=2) varfil
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97 | else
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98 | varfil = varfile
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99 | endif
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100 | l=iendst(varfil)
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101 | if (l.gt.0.and.varfil.ne.' ') then
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102 | write (logString, '(1x,a,/)') varfil(1:l)
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103 | lunvar=13
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104 |
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105 | call redvar ! get vars. and rebuild
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106 |
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107 | endif
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108 |
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109 | 2 write (logString, *) ' '
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110 |
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111 | ! -------------------- get: nvr,idvr, vlvr, olvlvr
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112 | nvr = 0
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113 | do i=1,ivrml1(ntlml)+nvrml(ntlml)-1
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114 |
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115 | if (.not.fxvr(i)) then
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116 | nvr=nvr+1
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117 | idvr(nvr)=i ! index of not fixed var.
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118 | endif
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119 |
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120 | it=ityvr(i)
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121 |
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122 | if (it.eq.3) then ! torsion
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123 | vlvr(i)=toat(iatvr(i))
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124 | elseif (it.eq.2) then ! b.angle
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125 | vlvr(i)=baat(iatvr(i))
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126 | elseif (it.eq.1) then ! b.length
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127 | vlvr(i)=blat(iatvr(i))
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128 | endif
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129 |
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130 | olvlvr(i) = vlvr(i)
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131 | enddo
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132 |
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133 | ireg = 0
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134 |
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135 | else ! =========================== from PDB
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136 | if (iendst(seqfile).le.1) then
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137 | 3 write (logString, '(/,a,$)') ' PDB-file:'
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138 | seqfil=' '
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139 | read (*,'(a)',err=3) seqfil
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140 | else
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141 | seqfil = seqfile
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142 | endif
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143 | write (logString, *) 'PDB structure ',seqfil(1:iendst(seqfil))
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144 | print *, 'calling readpdb with ',seqfile
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145 | call pdbread(seqfil,ier)
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146 |
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147 | if (ier.ne.0) stop
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148 |
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149 | call pdbvars()
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150 |
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151 | ireg = 1
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152 |
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153 | endif
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154 |
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155 | ! -------------------------- set var. amplitudes for simulations
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156 |
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157 | do i=1,ivrml1(ntlml)+nvrml(ntlml)-1
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158 |
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159 | if (ityvr(i).eq.3.and..not.fxvr(i)) then ! torsion
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160 |
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161 | navr = nmvr(i)
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162 |
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163 | ir = nursvr(i)
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164 | nars = seq(ir)
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165 |
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166 | if ( navr(1:2).eq.'om'
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167 |
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168 | & .or.nars(1:3).eq.'arg'.and.(navr(1:2).eq.'x5'
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169 | & .or.navr(1:2).eq.'x6')
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170 |
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171 | & .or.(nars(1:3).eq.'asn'.or.nars(1:3).eq.'asp')
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172 | & .and.navr(1:2).eq.'x3'
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173 |
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174 | & .or.(nars(1:3).eq.'gln'.or.nars(1:3).eq.'glu')
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175 | & .and.navr(1:2).eq.'x4'
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176 |
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177 | & ) then
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178 |
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179 | ! axvr(i) = pi/9.d0 ! 20 deg.
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180 | axvr(i) = pi2 ! Trying out 360 deg. for these as well
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181 |
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182 | else
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183 | axvr(i) = pi2 ! 360 deg.
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184 | endif
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185 |
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186 | else
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187 | axvr(i) = 0.d0
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188 | endif
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189 |
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190 | enddo ! vars.
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191 |
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192 | ! --------------------- initialize solvation pars. if necessary
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193 |
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194 | if (itysol.ne.0) then
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195 |
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196 | i1=iatrs1(irsml1(1)) ! 1st atom of 1st molecule
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197 | i2=iatrs2(irsml2(ntlml)) ! last atom of last molecule
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198 |
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199 | its = iabs(itysol)
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200 |
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201 | do i=i1,i2 ! all atoms
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202 | it=ityat(i)
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203 | sigma(i)=coef_sl(its,it)
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204 | rvdw(i) =rad_vdw(its,it)
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205 |
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206 | if (nmat(i)(1:1).ne.'h') rvdw(i)=rvdw(i)+rwater
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207 |
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208 | enddo
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209 |
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210 | endif
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211 | ! Initialize calpha array
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212 | do i=ontlml, ntlml
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213 | call c_alfa(i,1)
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214 | enddo
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215 |
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216 | ! Initialize arrays used in the BGS update
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217 | call init_lund()
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218 | return
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219 | end
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220 |
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221 |
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