source/wham/src-M/parmread.F

   1       subroutine parmread(iparm,*)
   2 C
   3 C Read the parameters of the probability distributions of the virtual-bond
   4 C valence angles and the side chains and energy parameters.
   5 C
   6       implicit real*8 (a-h,o-z)
   7       include 'DIMENSIONS'
   8       include 'DIMENSIONS.ZSCOPT'
   9       include 'DIMENSIONS.FREE'
  10       include 'COMMON.IOUNITS'
  11       include 'COMMON.CHAIN'
  12       include 'COMMON.INTERACT'
  13       include 'COMMON.GEO'
  14       include 'COMMON.LOCAL'
  15       include 'COMMON.TORSION'
  16       include 'COMMON.FFIELD'
  17       include 'COMMON.NAMES'
  18       include 'COMMON.SBRIDGE'
  19       include 'COMMON.WEIGHTS'
  20       include 'COMMON.ENEPS'
  21       include 'COMMON.SCCOR'
  22       include 'COMMON.SCROT'
  23       include 'COMMON.FREE'
  24       character*1 t1,t2,t3
  25       character*1 onelett(4) /"G","A","P","D"/
  26       character*1 toronelet(-2:2) /"p","a","G","A","P"/
  27       logical lprint
  28       dimension blower(3,3,maxlob)
  29       character*800 controlcard
  30       character*256 bondname_t,thetname_t,rotname_t,torname_t,
  31      & tordname_t,fouriername_t,elename_t,sidename_t,scpname_t,
  32      & sccorname_t
  33       integer ilen
  34       external ilen
  35       character*16 key
  36       integer iparm
  37       double precision ip,mp
  38 C
  39 C Body
  40 C
  41 C Set LPRINT=.TRUE. for debugging
  42       dwa16=2.0d0**(1.0d0/6.0d0)
  43       lprint=.false.
  44       itypro=20
  45 C Assign virtual-bond length
  46       vbl=3.8D0
  47       vblinv=1.0D0/vbl
  48       vblinv2=vblinv*vblinv
  49       call card_concat(controlcard,.true.)
  50       wname(4)="WCORRH"
  51       do i=1,n_ene
  52         key = wname(i)(:ilen(wname(i)))
  53         call reada(controlcard,key(:ilen(key)),ww(i),1.0d0)
  54       enddo
  55
  56       write (iout,*) "iparm",iparm," myparm",myparm
  57 c If reading not own parameters, skip assignment
  58
  59       if (iparm.eq.myparm .or. .not.separate_parset) then
  60
  61 c
  62 c Setup weights for UNRES
  63 c
  64       wsc=ww(1)
  65       wscp=ww(2)
  66       welec=ww(3)
  67       wcorr=ww(4)
  68       wcorr5=ww(5)
  69       wcorr6=ww(6)
  70       wel_loc=ww(7)
  71       wturn3=ww(8)
  72       wturn4=ww(9)
  73       wturn6=ww(10)
  74       wang=ww(11)
  75       wscloc=ww(12)
  76       wtor=ww(13)
  77       wtor_d=ww(14)
  78       wvdwpp=ww(16)
  79       wbond=ww(18)
  80       wsccor=ww(19)
  81
  82       endif
  83
  84       call card_concat(controlcard,.false.)
  85
  86 c Return if not own parameters
  87
  88       if (iparm.ne.myparm .and. separate_parset) return
  89
  90       call reads(controlcard,"BONDPAR",bondname_t,bondname)
  91       open (ibond,file=bondname_t,status='old')
  92       rewind(ibond)
  93       call reads(controlcard,"THETPAR",thetname_t,thetname)
  94       open (ithep,file=thetname_t,status='old')
  95       rewind(ithep)
  96       call reads(controlcard,"ROTPAR",rotname_t,rotname)
  97       open (irotam,file=rotname_t,status='old')
  98       rewind(irotam)
  99       call reads(controlcard,"TORPAR",torname_t,torname)
 100       open (itorp,file=torname_t,status='old')
 101       rewind(itorp)
 102       call reads(controlcard,"TORDPAR",tordname_t,tordname)
 103       open (itordp,file=tordname_t,status='old')
 104       rewind(itordp)
 105       call reads(controlcard,"SCCORAR",sccorname_t,sccorname)
 106       open (isccor,file=sccorname_t,status='old')
 107       rewind(isccor)
 108       call reads(controlcard,"FOURIER",fouriername_t,fouriername)
 109       open (ifourier,file=fouriername_t,status='old')
 110       rewind(ifourier)
 111       call reads(controlcard,"ELEPAR",elename_t,elename)
 112       open (ielep,file=elename_t,status='old')
 113       rewind(ielep)
 114       call reads(controlcard,"SIDEPAR",sidename_t,sidename)
 115       open (isidep,file=sidename_t,status='old')
 116       rewind(isidep)
 117       call reads(controlcard,"SCPPAR",scpname_t,scpname)
 118       open (iscpp,file=scpname_t,status='old')
 119       rewind(iscpp)
 120       write (iout,*) "Parameter set:",iparm
 121       write (iout,*) "Energy-term weights:"
 122       do i=1,n_ene
 123         write (iout,'(a16,f10.5)') wname(i),ww(i)
 124       enddo
 125       write (iout,*) "Sidechain potential file        : ",
 126      &  sidename_t(:ilen(sidename_t))
 127 #ifndef OLDSCP
 128       write (iout,*) "SCp potential file              : ",
 129      &  scpname_t(:ilen(scpname_t))
 130 #endif
 131       write (iout,*) "Electrostatic potential file    : ",
 132      &  elename_t(:ilen(elename_t))
 133       write (iout,*) "Cumulant coefficient file       : ",
 134      &  fouriername_t(:ilen(fouriername_t))
 135       write (iout,*) "Torsional parameter file        : ",
 136      &  torname_t(:ilen(torname_t))
 137       write (iout,*) "Double torsional parameter file : ",
 138      &  tordname_t(:ilen(tordname_t))
 139       write (iout,*) "Backbone-rotamer parameter file : ",
 140      &  sccorname(:ilen(sccorname))
 141       write (iout,*) "Bond & inertia constant file    : ",
 142      &  bondname_t(:ilen(bondname_t))
 143       write (iout,*) "Bending parameter file          : ",
 144      &  thetname_t(:ilen(thetname_t))
 145       write (iout,*) "Rotamer parameter file          : ",
 146      &  rotname_t(:ilen(rotname_t))
 147
 148 c
 149 c Read the virtual-bond parameters, masses, and moments of inertia
 150 c and Stokes' radii of the peptide group and side chains
 151 c
 152 #ifdef CRYST_BOND
 153       read (ibond,*) vbldp0,akp
 154       do i=1,ntyp
 155         nbondterm(i)=1
 156         read (ibond,*) vbldsc0(1,i),aksc(1,i)
 157         dsc(i) = vbldsc0(1,i)
 158         if (i.eq.10) then
 159           dsc_inv(i)=0.0D0
 160         else
 161           dsc_inv(i)=1.0D0/dsc(i)
 162         endif
 163       enddo
 164 #else
 165       read (ibond,*) ijunk,vbldp0,akp,rjunk
 166       do i=1,ntyp
 167         read (ibond,*) nbondterm(i),(vbldsc0(j,i),aksc(j,i),abond0(j,i),
 168      &   j=1,nbondterm(i))
 169         dsc(i) = vbldsc0(1,i)
 170         if (i.eq.10) then
 171           dsc_inv(i)=0.0D0
 172         else
 173           dsc_inv(i)=1.0D0/dsc(i)
 174         endif
 175       enddo
 176 #endif
 177       if (lprint) then
 178         write(iout,'(/a/)')"Force constants virtual bonds:"
 179         write (iout,'(a10,a3,6a10)') 'Type','N','VBL','K',
 180      &   'inertia','Pstok'
 181         write(iout,'(a10,i3,6f10.5)') "p",1,vbldp0,akp,0.0d0
 182         do i=1,ntyp
 183           write (iout,'(a10,i3,6f10.5)') restyp(i),nbondterm(i),
 184      &      vbldsc0(1,i),aksc(1,i),abond0(1,i)
 185           do j=2,nbondterm(i)
 186             write (iout,'(13x,3f10.5)')
 187      &        vbldsc0(j,i),aksc(j,i),abond0(j,i)
 188           enddo
 189         enddo
 190       endif
 191 #ifdef CRYST_THETA
 192 C
 193 C Read the parameters of the probability distribution/energy expression
 194 C of the virtual-bond valence angles theta
 195 C
 196       do i=1,ntyp
 197         read (ithep,*) a0thet(i),(athet(j,i,1,1),j=1,2),
 198      &    (bthet(j,i,1,1),j=1,2)
 199         read (ithep,*) (polthet(j,i),j=0,3)
 200         read (ithep,*) (gthet(j,i),j=1,3)
 201         read (ithep,*) theta0(i),sig0(i),sigc0(i)
 202         sigc0(i)=sigc0(i)**2
 203       enddo
 204       do i=1,ntyp
 205       athet(1,i,1,-1)=athet(1,i,1,1)
 206       athet(2,i,1,-1)=athet(2,i,1,1)
 207       bthet(1,i,1,-1)=-bthet(1,i,1,1)
 208       bthet(2,i,1,-1)=-bthet(2,i,1,1)
 209       athet(1,i,-1,1)=-athet(1,i,1,1)
 210       athet(2,i,-1,1)=-athet(2,i,1,1)
 211       bthet(1,i,-1,1)=bthet(1,i,1,1)
 212       bthet(2,i,-1,1)=bthet(2,i,1,1)
 213       enddo
 214       do i=-ntyp,-1
 215       a0thet(i)=a0thet(-i)
 216       athet(1,i,-1,-1)=athet(1,-i,1,1)
 217       athet(2,i,-1,-1)=-athet(2,-i,1,1)
 218       bthet(1,i,-1,-1)=bthet(1,-i,1,1)
 219       bthet(2,i,-1,-1)=-bthet(2,-i,1,1)
 220       athet(1,i,-1,1)=athet(1,-i,1,1)
 221       athet(2,i,-1,1)=-athet(2,-i,1,1)
 222       bthet(1,i,-1,1)=-bthet(1,-i,1,1)
 223       bthet(2,i,-1,1)=bthet(2,-i,1,1)
 224       athet(1,i,1,-1)=-athet(1,-i,1,1)
 225       athet(2,i,1,-1)=athet(2,-i,1,1)
 226       bthet(1,i,1,-1)=bthet(1,-i,1,1)
 227       bthet(2,i,1,-1)=-bthet(2,-i,1,1)
 228       theta0(i)=theta0(-i)
 229       sig0(i)=sig0(-i)
 230       sigc0(i)=sigc0(-i)
 231        do j=0,3
 232         polthet(j,i)=polthet(j,-i)
 233        enddo
 234        do j=1,3
 235          gthet(j,i)=gthet(j,-i)
 236        enddo
 237       enddo
 238       close (ithep)
 239       if (lprint) then
 240 c       write (iout,'(a)')
 241 c    &    'Parameters of the virtual-bond valence angles:'
 242 c       write (iout,'(/a/9x,5a/79(1h-))') 'Fourier coefficients:',
 243 c    & '    ATHETA0   ','         A1   ','        A2    ',
 244 c    & '        B1    ','         B2   '
 245 c       do i=1,ntyp
 246 c         write(iout,'(a3,i4,2x,5(1pe14.5))') restyp(i),i,
 247 c    &        a0thet(i),(athet(j,i),j=1,2),(bthet(j,i),j=1,2)
 248 c       enddo
 249 c       write (iout,'(/a/9x,5a/79(1h-))')
 250 c    & 'Parameters of the expression for sigma(theta_c):',
 251 c    & '     ALPH0    ','      ALPH1   ','     ALPH2    ',
 252 c    & '     ALPH3    ','    SIGMA0C   '
 253 c       do i=1,ntyp
 254 c         write (iout,'(a3,i4,2x,5(1pe14.5))') restyp(i),i,
 255 c    &      (polthet(j,i),j=0,3),sigc0(i)
 256 c       enddo
 257 c       write (iout,'(/a/9x,5a/79(1h-))')
 258 c    & 'Parameters of the second gaussian:',
 259 c    & '    THETA0    ','     SIGMA0   ','        G1    ',
 260 c    & '        G2    ','         G3   '
 261 c       do i=1,ntyp
 262 c         write (iout,'(a3,i4,2x,5(1pe14.5))') restyp(i),i,theta0(i),
 263 c    &       sig0(i),(gthet(j,i),j=1,3)
 264 c       enddo
 265         write (iout,'(a)')
 266      &    'Parameters of the virtual-bond valence angles:'
 267         write (iout,'(/a/9x,5a/79(1h-))')
 268      & 'Coefficients of expansion',
 269      & '     theta0   ','    a1*10^2   ','   a2*10^2    ',
 270      & '   b1*10^1    ','    b2*10^1   '
 271         do i=1,ntyp
 272           write(iout,'(a3,1h&,2x,5(f8.3,1h&))') restyp(i),
 273      &        a0thet(i),(100*athet(j,i,1,1),j=1,2),
 274      &        (10*bthet(j,i,1,1),j=1,2)
 275         enddo
 276         write (iout,'(/a/9x,5a/79(1h-))')
 277      & 'Parameters of the expression for sigma(theta_c):',
 278      & ' alpha0       ','  alph1       ',' alph2        ',
 279      & ' alhp3        ','   sigma0c    '
 280         do i=1,ntyp
 281           write (iout,'(a3,1h&,2x,5(1pe12.3,1h&))') restyp(i),
 282      &      (polthet(j,i),j=0,3),sigc0(i)
 283         enddo
 284         write (iout,'(/a/9x,5a/79(1h-))')
 285      & 'Parameters of the second gaussian:',
 286      & '    theta0    ','  sigma0*10^2 ','      G1*10^-1',
 287      & '        G2    ','   G3*10^1    '
 288         do i=1,ntyp
 289           write (iout,'(a3,1h&,2x,5(f8.3,1h&))') restyp(i),theta0(i),
 290      &       100*sig0(i),gthet(1,i)*0.1D0,gthet(2,i),gthet(3,i)*10.0D0
 291         enddo
 292       endif
 293 #else
 294 C
 295 C Read the parameters of Utheta determined from ab initio surfaces
 296 C Kozlowska et al., J. Phys.: Condens. Matter 19 (2007) 285203
 297 C
 298       read (ithep,*) nthetyp,ntheterm,ntheterm2,
 299      &  ntheterm3,nsingle,ndouble
 300       nntheterm=max0(ntheterm,ntheterm2,ntheterm3)
 301       read (ithep,*) (ithetyp(i),i=1,ntyp1)
 302       do i=1,maxthetyp
 303         do j=1,maxthetyp
 304           do k=1,maxthetyp
 305             aa0thet(i,j,k)=0.0d0
 306             do l=1,ntheterm
 307               aathet(l,i,j,k)=0.0d0
 308             enddo
 309             do l=1,ntheterm2
 310               do m=1,nsingle
 311                 bbthet(m,l,i,j,k)=0.0d0
 312                 ccthet(m,l,i,j,k)=0.0d0
 313                 ddthet(m,l,i,j,k)=0.0d0
 314                 eethet(m,l,i,j,k)=0.0d0
 315               enddo
 316             enddo
 317             do l=1,ntheterm3
 318               do m=1,ndouble
 319                 do mm=1,ndouble
 320                  ffthet(mm,m,l,i,j,k)=0.0d0
 321                  ggthet(mm,m,l,i,j,k)=0.0d0
 322                 enddo
 323               enddo
 324             enddo
 325           enddo
 326         enddo
 327       enddo
 328       do i=1,nthetyp
 329         do j=1,nthetyp
 330           do k=1,nthetyp
 331             read (ithep,'(3a)') res1,res2,res3
 332             read (ithep,*) aa0thet(i,j,k)
 333             read (ithep,*)(aathet(l,i,j,k),l=1,ntheterm)
 334             read (ithep,*)
 335      &       ((bbthet(lll,ll,i,j,k),lll=1,nsingle),
 336      &        (ccthet(lll,ll,i,j,k),lll=1,nsingle),
 337      &        (ddthet(lll,ll,i,j,k),lll=1,nsingle),
 338      &        (eethet(lll,ll,i,j,k),lll=1,nsingle),ll=1,ntheterm2)
 339             read (ithep,*)
 340      &      (((ffthet(llll,lll,ll,i,j,k),ffthet(lll,llll,ll,i,j,k),
 341      &         ggthet(llll,lll,ll,i,j,k),ggthet(lll,llll,ll,i,j,k),
 342      &         llll=1,lll-1),lll=2,ndouble),ll=1,ntheterm3)
 343           enddo
 344         enddo
 345       enddo
 346 C
 347 C For dummy ends assign glycine-type coefficients of theta-only terms; the
 348 C coefficients of theta-and-gamma-dependent terms are zero.
 349 C
 350       do i=1,nthetyp
 351         do j=1,nthetyp
 352           do l=1,ntheterm
 353             aathet(l,i,j,nthetyp+1)=aathet(l,i,j,1)
 354             aathet(l,nthetyp+1,i,j)=aathet(l,1,i,j)
 355           enddo
 356           aa0thet(i,j,nthetyp+1)=aa0thet(i,j,1)
 357           aa0thet(nthetyp+1,i,j)=aa0thet(1,i,j)
 358         enddo
 359         do l=1,ntheterm
 360           aathet(l,nthetyp+1,i,nthetyp+1)=aathet(l,1,i,1)
 361         enddo
 362         aa0thet(nthetyp+1,i,nthetyp+1)=aa0thet(1,i,1)
 363       enddo
 364 C
 365 C Control printout of the coefficients of virtual-bond-angle potentials
 366 C
 367       if (lprint) then
 368         write (iout,'(//a)') 'Parameter of virtual-bond-angle potential'
 369         do i=1,nthetyp+1
 370           do j=1,nthetyp+1
 371             do k=1,nthetyp+1
 372               write (iout,'(//4a)')
 373      &         'Type ',onelett(i),onelett(j),onelett(k)
 374               write (iout,'(//a,10x,a)') " l","a[l]"
 375               write (iout,'(i2,1pe15.5)') 0,aa0thet(i,j,k)
 376               write (iout,'(i2,1pe15.5)')
 377      &           (l,aathet(l,i,j,k),l=1,ntheterm)
 378             do l=1,ntheterm2
 379               write (iout,'(//2h m,4(9x,a,3h[m,i1,1h]))')
 380      &          "b",l,"c",l,"d",l,"e",l
 381               do m=1,nsingle
 382                 write (iout,'(i2,4(1pe15.5))') m,
 383      &          bbthet(m,l,i,j,k),ccthet(m,l,i,j,k),
 384      &          ddthet(m,l,i,j,k),eethet(m,l,i,j,k)
 385               enddo
 386             enddo
 387             do l=1,ntheterm3
 388               write (iout,'(//3hm,n,4(6x,a,5h[m,n,i1,1h]))')
 389      &          "f+",l,"f-",l,"g+",l,"g-",l
 390               do m=2,ndouble
 391                 do n=1,m-1
 392                   write (iout,'(i1,1x,i1,4(1pe15.5))') n,m,
 393      &              ffthet(n,m,l,i,j,k),ffthet(m,n,l,i,j,k),
 394      &              ggthet(n,m,l,i,j,k),ggthet(m,n,l,i,j,k)
 395                 enddo
 396               enddo
 397             enddo
 398           enddo
 399         enddo
 400       enddo
 401       call flush(iout)
 402       endif
 403 #endif
 404
 405 #ifdef CRYST_SC
 406 C
 407 C Read the parameters of the probability distribution/energy expression
 408 C of the side chains.
 409 C
 410       do i=1,ntyp
 411 cc      write (iout,*) "tu dochodze",i
 412         read (irotam,'(3x,i3,f8.3)') nlob(i),dsc(i)
 413         if (i.eq.10) then
 414           dsc_inv(i)=0.0D0
 415         else
 416           dsc_inv(i)=1.0D0/dsc(i)
 417         endif
 418         if (i.ne.10) then
 419         do j=1,nlob(i)
 420           do k=1,3
 421             do l=1,3
 422               blower(l,k,j)=0.0D0
 423             enddo
 424           enddo
 425         enddo
 426         bsc(1,i)=0.0D0
 427         read(irotam,*)(censc(k,1,i),k=1,3),((blower(k,l,1),l=1,k),k=1,3)
 428         censc(1,1,-i)=censc(1,1,i)
 429         censc(2,1,-i)=censc(2,1,i)
 430         censc(3,1,-i)=-censc(3,1,i)
 431         do j=2,nlob(i)
 432           read (irotam,*) bsc(j,i)
 433           read (irotam,*) (censc(k,j,i),k=1,3),
 434      &                                 ((blower(k,l,j),l=1,k),k=1,3)
 435         censc(1,j,-i)=censc(1,j,i)
 436         censc(2,j,-i)=censc(2,j,i)
 437         censc(3,j,-i)=-censc(3,j,i)
 438 C BSC is amplitude of Gaussian
 439         enddo
 440         do j=1,nlob(i)
 441           do k=1,3
 442             do l=1,k
 443               akl=0.0D0
 444               do m=1,3
 445                 akl=akl+blower(k,m,j)*blower(l,m,j)
 446               enddo
 447               gaussc(k,l,j,i)=akl
 448               gaussc(l,k,j,i)=akl
 449              if (((k.eq.3).and.(l.ne.3))
 450      &        .or.((l.eq.3).and.(k.ne.3))) then
 451                 gaussc(k,l,j,-i)=-akl
 452                 gaussc(l,k,j,-i)=-akl
 453               else
 454                 gaussc(k,l,j,-i)=akl
 455                 gaussc(l,k,j,-i)=akl
 456               endif
 457             enddo
 458           enddo
 459         enddo
 460         endif
 461       enddo
 462       close (irotam)
 463       if (lprint) then
 464         write (iout,'(/a)') 'Parameters of side-chain local geometry'
 465         do i=1,ntyp
 466           nlobi=nlob(i)
 467           if (nlobi.gt.0) then
 468           write (iout,'(/3a,i2,a,f8.3)') 'Residue type: ',restyp(i),
 469      &     ' # of gaussian lobes:',nlobi,' dsc:',dsc(i)
 470 c          write (iout,'(/a,8x,i1,4(25x,i1))') 'Lobe:',(j,j=1,nlobi)
 471 c          write (iout,'(a,f10.4,4(16x,f10.4))')
 472 c     &                             'Center  ',(bsc(j,i),j=1,nlobi)
 473 c          write (iout,'(5(2x,3f8.4))') ((censc(k,j,i),k=1,3),j=1,nlobi)
 474            write (iout,'(1h&,a,3(2h&&,f8.3,2h&&))')
 475      &                             'log h',(bsc(j,i),j=1,nlobi)
 476            write (iout,'(1h&,a,3(1h&,f8.3,1h&,f8.3,1h&,f8.3,1h&))')
 477      &    'x',((censc(k,j,i),k=1,3),j=1,nlobi)
 478 c          write (iout,'(a)')
 479 c         do j=1,nlobi
 480 c           ind=0
 481 c           do k=1,3
 482 c             do l=1,k
 483 c              ind=ind+1
 484 c              blower(k,l,j)=gaussc(ind,j,i)
 485 c             enddo
 486 c           enddo
 487 c         enddo
 488           do k=1,3
 489             write (iout,'(2h& ,5(2x,1h&,3(f7.3,1h&)))')
 490      &                 ((gaussc(k,l,j,i),l=1,3),j=1,nlobi)
 491           enddo
 492           endif
 493         enddo
 494       endif
 495 #else
 496 C
 497 C Read scrot parameters for potentials determined from all-atom AM1 calculations
 498 C added by Urszula Kozlowska 07/11/2007
 499 C
 500       do i=1,ntyp
 501         read (irotam,*)
 502        if (i.eq.10) then
 503          read (irotam,*)
 504        else
 505          do j=1,65
 506            read(irotam,*) sc_parmin(j,i)
 507          enddo
 508        endif
 509       enddo
 510 #endif
 511       close(irotam)
 512 #ifdef CRYST_TOR
 513 C
 514 C Read torsional parameters in old format
 515 C
 516       read (itorp,*) ntortyp,nterm_old
 517       write (iout,*) 'ntortyp,nterm',ntortyp,nterm_old
 518       read (itorp,*) (itortyp(i),i=1,ntyp)
 519       do i=1,ntortyp
 520         do j=1,ntortyp
 521           read (itorp,'(a)')
 522           do k=1,nterm_old
 523             read (itorp,*) kk,v1(k,j,i),v2(k,j,i)
 524           enddo
 525         enddo
 526       enddo
 527       close (itorp)
 528       if (lprint) then
 529         write (iout,'(/a/)') 'Torsional constants:'
 530         do i=1,ntortyp
 531           do j=1,ntortyp
 532             write (iout,'(2i3,6f10.5)') i,j,(v1(k,i,j),k=1,nterm_old)
 533             write (iout,'(6x,6f10.5)') (v2(k,i,j),k=1,nterm_old)
 534           enddo
 535         enddo
 536       endif
 537
 538
 539 #else
 540 C
 541 C Read torsional parameters
 542 C
 543       read (itorp,*) ntortyp
 544       read (itorp,*) (itortyp(i),i=1,ntyp)
 545       write (iout,*) 'ntortyp',ntortyp
 546       do iblock=1,2
 547       do i=-ntyp,-1
 548        itortyp(i)=-itortyp(-i)
 549       enddo
 550 c      write (iout,*) 'ntortyp',ntortyp
 551       do i=0,ntortyp-1
 552         do j=-ntortyp+1,ntortyp-1
 553           read (itorp,*) nterm(i,j,iblock),
 554      &          nlor(i,j,iblock)
 555           nterm(-i,-j,iblock)=nterm(i,j,iblock)
 556           nlor(-i,-j,iblock)=nlor(i,j,iblock)
 557           v0ij=0.0d0
 558           si=-1.0d0
 559           do k=1,nterm(i,j,iblock)
 560             read (itorp,*) kk,v1(k,i,j,iblock),
 561      &      v2(k,i,j,iblock)
 562             v1(k,-i,-j,iblock)=v1(k,i,j,iblock)
 563             v2(k,-i,-j,iblock)=-v2(k,i,j,iblock)
 564             v0ij=v0ij+si*v1(k,i,j,iblock)
 565             si=-si
 566          enddo
 567           do k=1,nlor(i,j,iblock)
 568             read (itorp,*) kk,vlor1(k,i,j),
 569      &        vlor2(k,i,j),vlor3(k,i,j)
 570             v0ij=v0ij+vlor1(k,i,j)/(1+vlor3(k,i,j)**2)
 571           enddo
 572           v0(i,j,iblock)=v0ij
 573           v0(-i,-j,iblock)=v0ij
 574         enddo
 575       enddo
 576       enddo
 577       close (itorp)
 578       if (lprint) then
 579         write (iout,'(/a/)') 'Torsional constants:'
 580         do i=1,ntortyp
 581           do j=1,ntortyp
 582             write (iout,*) 'ityp',i,' jtyp',j
 583             write (iout,*) 'Fourier constants'
 584             do k=1,nterm(i,j,iblock)
 585               write (iout,'(2(1pe15.5))') v1(k,i,j,iblock),
 586      &        v2(k,i,j,iblock)
 587             enddo
 588             write (iout,*) 'Lorenz constants'
 589             do k=1,nlor(i,j,iblock)
 590               write (iout,'(3(1pe15.5))')
 591      &         vlor1(k,i,j),vlor2(k,i,j),vlor3(k,i,j)
 592             enddo
 593           enddo
 594         enddo
 595       endif
 596 C
 597 C 6/23/01 Read parameters for double torsionals
 598 C
 599       do iblock=1,2
 600       do i=0,ntortyp-1
 601         do j=-ntortyp+1,ntortyp-1
 602           do k=-ntortyp+1,ntortyp-1
 603             read (itordp,'(3a1)') t1,t2,t3
 604 c              write (iout,*) "OK onelett",
 605 c     &         i,j,k,t1,t2,t3
 606
 607             if (t1.ne.toronelet(i) .or. t2.ne.toronelet(j)
 608      &        .or. t3.ne.toronelet(k)) then
 609               write (iout,*) "Error in double torsional parameter file",
 610      &         i,j,k,t1,t2,t3
 611 #ifdef MPI
 612               call MPI_Finalize(Ierror)
 613 #endif
 614                stop "Error in double torsional parameter file"
 615             endif
 616           read (itordp,*) ntermd_1(i,j,k,iblock),
 617      &         ntermd_2(i,j,k,iblock)
 618             ntermd_1(-i,-j,-k,iblock)=ntermd_1(i,j,k,iblock)
 619             ntermd_2(-i,-j,-k,iblock)=ntermd_2(i,j,k,iblock)
 620             read (itordp,*) (v1c(1,l,i,j,k,iblock),l=1,
 621      &         ntermd_1(i,j,k,iblock))
 622             read (itordp,*) (v1s(1,l,i,j,k,iblock),l=1,
 623      &         ntermd_1(i,j,k,iblock))
 624             read (itordp,*) (v1c(2,l,i,j,k,iblock),l=1,
 625      &         ntermd_1(i,j,k,iblock))
 626             read (itordp,*) (v1s(2,l,i,j,k,iblock),l=1,
 627      &         ntermd_1(i,j,k,iblock))
 628 C Martix of D parameters for one dimesional foureir series
 629             do l=1,ntermd_1(i,j,k,iblock)
 630              v1c(1,l,-i,-j,-k,iblock)=v1c(1,l,i,j,k,iblock)
 631              v1s(1,l,-i,-j,-k,iblock)=-v1s(1,l,i,j,k,iblock)
 632              v1c(2,l,-i,-j,-k,iblock)=v1c(2,l,i,j,k,iblock)
 633              v1s(2,l,-i,-j,-k,iblock)=-v1s(2,l,i,j,k,iblock)
 634 c            write(iout,*) "whcodze" ,
 635 c     & v1s(2,l,-i,-j,-k,iblock),v1s(2,l,i,j,k,iblock)
 636             enddo
 637             read (itordp,*) ((v2c(l,m,i,j,k,iblock),
 638      &         v2c(m,l,i,j,k,iblock),v2s(l,m,i,j,k,iblock),
 639      &         v2s(m,l,i,j,k,iblock),
 640      &         m=1,l-1),l=1,ntermd_2(i,j,k,iblock))
 641 C Martix of D parameters for two dimesional fourier series
 642             do l=1,ntermd_2(i,j,k,iblock)
 643              do m=1,l-1
 644              v2c(l,m,-i,-j,-k,iblock)=v2c(l,m,i,j,k,iblock)
 645              v2c(m,l,-i,-j,-k,iblock)=v2c(m,l,i,j,k,iblock)
 646              v2s(l,m,-i,-j,-k,iblock)=-v2s(l,m,i,j,k,iblock)
 647              v2s(m,l,-i,-j,-k,iblock)=-v2s(m,l,i,j,k,iblock)
 648              enddo!m
 649             enddo!l
 650           enddo!k
 651         enddo!j
 652       enddo!i
 653       enddo!iblock
 654       if (lprint) then
 655       write (iout,*)
 656       write (iout,*) 'Constants for double torsionals'
 657       do iblock=1,2
 658       do i=0,ntortyp-1
 659         do j=-ntortyp+1,ntortyp-1
 660           do k=-ntortyp+1,ntortyp-1
 661             write (iout,*) 'ityp',i,' jtyp',j,' ktyp',k,
 662      &        ' nsingle',ntermd_1(i,j,k,iblock),
 663      &        ' ndouble',ntermd_2(i,j,k,iblock)
 664             write (iout,*)
 665             write (iout,*) 'Single angles:'
 666             do l=1,ntermd_1(i,j,k,iblock)
 667               write (iout,'(i5,2f10.5,5x,2f10.5,5x,2f10.5)') l,
 668      &           v1c(1,l,i,j,k,iblock),v1s(1,l,i,j,k,iblock),
 669      &           v1c(2,l,i,j,k,iblock),v1s(2,l,i,j,k,iblock),
 670      &           v1s(1,l,-i,-j,-k,iblock),v1s(2,l,-i,-j,-k,iblock)
 671             enddo
 672             write (iout,*)
 673             write (iout,*) 'Pairs of angles:'
 674             write (iout,'(3x,20i10)') (l,l=1,ntermd_2(i,j,k,iblock))
 675             do l=1,ntermd_2(i,j,k,iblock)
 676               write (iout,'(i5,20f10.5)')
 677      &         l,(v2c(l,m,i,j,k,iblock),m=1,ntermd_2(i,j,k,iblock))
 678             enddo
 679             write (iout,*)
 680            write (iout,'(3x,20i10)') (l,l=1,ntermd_2(i,j,k,iblock))
 681             do l=1,ntermd_2(i,j,k,iblock)
 682               write (iout,'(i5,20f10.5)')
 683      &         l,(v2s(l,m,i,j,k,iblock),m=1,ntermd_2(i,j,k,iblock)),
 684      &         (v2s(l,m,-i,-j,-k,iblock),m=1,ntermd_2(i,j,k,iblock))
 685             enddo
 686             write (iout,*)
 687           enddo
 688         enddo
 689       enddo
 690       enddo
 691       endif
 692 #endif
 693 C
 694 C 5/21/07 (AL) Read coefficients of the backbone-local sidechain-local
 695 C         correlation energies.
 696 C
 697       read (isccor,*) nterm_sccor
 698       do i=1,20
 699         do j=1,20
 700           read (isccor,'(a)')
 701           do k=1,nterm_sccor
 702             read (isccor,*)
 703      &        kk,v1sccor(k,i,j),v2sccor(k,i,j)
 704           enddo
 705         enddo
 706       enddo
 707       close (isccor)
 708       if (lprint) then
 709         write (iout,'(/a/)') 'Torsional constants of SCCORR:'
 710         do i=1,20
 711           do j=1,20
 712             write (iout,*) 'ityp',i,' jtyp',j
 713             do k=1,nterm_sccor
 714               write (iout,'(2(1pe15.5))') v1sccor(k,i,j),v2sccor(k,i,j)
 715             enddo
 716           enddo
 717         enddo
 718       endif
 719 C
 720 C 9/18/99 (AL) Read coefficients of the Fourier expansion of the local
 721 C         interaction energy of the Gly, Ala, and Pro prototypes.
 722 C
 723       read (ifourier,*) nloctyp
 724       do i=0,nloctyp-1
 725         read (ifourier,*)
 726         read (ifourier,*) (b(ii,i),ii=1,13)
 727         if (lprint) then
 728         write (iout,*) 'Type',i
 729         write (iout,'(a,i2,a,f10.5)') ('b(',ii,')=',b(ii,i),ii=1,13)
 730         endif
 731         B1(1,i)  = b(3,i)
 732         B1(2,i)  = b(5,i)
 733         B1(1,-i) = b(3,i)
 734         B1(2,-i) = -b(5,i)
 735 c        b1(1,i)=0.0d0
 736 c        b1(2,i)=0.0d0
 737         B1tilde(1,i) = b(3,i)
 738         B1tilde(2,i) =-b(5,i)
 739         B1tilde(1,-i) =-b(3,i)
 740         B1tilde(2,-i) =b(5,i)
 741 c        b1tilde(1,i)=0.0d0
 742 c        b1tilde(2,i)=0.0d0
 743         B2(1,i)  = b(2,i)
 744         B2(2,i)  = b(4,i)
 745         B2(1,-i)  =b(2,i)
 746         B2(2,-i)  =-b(4,i)
 747
 748 c        b2(1,i)=0.0d0
 749 c        b2(2,i)=0.0d0
 750         CC(1,1,i)= b(7,i)
 751         CC(2,2,i)=-b(7,i)
 752         CC(2,1,i)= b(9,i)
 753         CC(1,2,i)= b(9,i)
 754         CC(1,1,-i)= b(7,i)
 755         CC(2,2,-i)=-b(7,i)
 756         CC(2,1,-i)=-b(9,i)
 757         CC(1,2,-i)=-b(9,i)
 758 c        CC(1,1,i)=0.0d0
 759 c        CC(2,2,i)=0.0d0
 760 c        CC(2,1,i)=0.0d0
 761 c        CC(1,2,i)=0.0d0
 762         Ctilde(1,1,i)=b(7,i)
 763         Ctilde(1,2,i)=b(9,i)
 764         Ctilde(2,1,i)=-b(9,i)
 765         Ctilde(2,2,i)=b(7,i)
 766         Ctilde(1,1,-i)=b(7,i)
 767         Ctilde(1,2,-i)=-b(9,i)
 768         Ctilde(2,1,-i)=b(9,i)
 769         Ctilde(2,2,-i)=b(7,i)
 770
 771 c        Ctilde(1,1,i)=0.0d0
 772 c        Ctilde(1,2,i)=0.0d0
 773 c        Ctilde(2,1,i)=0.0d0
 774 c        Ctilde(2,2,i)=0.0d0
 775         DD(1,1,i)= b(6,i)
 776         DD(2,2,i)=-b(6,i)
 777         DD(2,1,i)= b(8,i)
 778         DD(1,2,i)= b(8,i)
 779         DD(1,1,-i)= b(6,i)
 780         DD(2,2,-i)=-b(6,i)
 781         DD(2,1,-i)=-b(8,i)
 782         DD(1,2,-i)=-b(8,i)
 783 c        DD(1,1,i)=0.0d0
 784 c        DD(2,2,i)=0.0d0
 785 c        DD(2,1,i)=0.0d0
 786 c        DD(1,2,i)=0.0d0
 787         Dtilde(1,1,i)=b(6,i)
 788         Dtilde(1,2,i)=b(8,i)
 789         Dtilde(2,1,i)=-b(8,i)
 790         Dtilde(2,2,i)=b(6,i)
 791         Dtilde(1,1,-i)=b(6,i)
 792         Dtilde(1,2,-i)=-b(8,i)
 793         Dtilde(2,1,-i)=b(8,i)
 794         Dtilde(2,2,-i)=b(6,i)
 795
 796 c        Dtilde(1,1,i)=0.0d0
 797 c        Dtilde(1,2,i)=0.0d0
 798 c        Dtilde(2,1,i)=0.0d0
 799 c        Dtilde(2,2,i)=0.0d0
 800         EE(1,1,i)= b(10,i)+b(11,i)
 801         EE(2,2,i)=-b(10,i)+b(11,i)
 802         EE(2,1,i)= b(12,i)-b(13,i)
 803         EE(1,2,i)= b(12,i)+b(13,i)
 804         EE(1,1,-i)= b(10,i)+b(11,i)
 805         EE(2,2,-i)=-b(10,i)+b(11,i)
 806         EE(2,1,-i)=-b(12,i)+b(13,i)
 807         EE(1,2,-i)=-b(12,i)-b(13,i)
 808
 809 c        ee(1,1,i)=1.0d0
 810 c        ee(2,2,i)=1.0d0
 811 c        ee(2,1,i)=0.0d0
 812 c        ee(1,2,i)=0.0d0
 813 c        ee(2,1,i)=ee(1,2,i)
 814
 815       enddo
 816       if (lprint) then
 817       do i=1,nloctyp
 818         write (iout,*) 'Type',i
 819         write (iout,*) 'B1'
 820 c        write (iout,'(f10.5)') B1(:,i)
 821         write(iout,*) B1(1,i),B1(2,i)
 822         write (iout,*) 'B2'
 823 c        write (iout,'(f10.5)') B2(:,i)
 824         write(iout,*) B2(1,i),B2(2,i)
 825         write (iout,*) 'CC'
 826         do j=1,2
 827           write (iout,'(2f10.5)') CC(j,1,i),CC(j,2,i)
 828         enddo
 829         write(iout,*) 'DD'
 830         do j=1,2
 831           write (iout,'(2f10.5)') DD(j,1,i),DD(j,2,i)
 832         enddo
 833         write(iout,*) 'EE'
 834         do j=1,2
 835           write (iout,'(2f10.5)') EE(j,1,i),EE(j,2,i)
 836         enddo
 837       enddo
 838       endif
 839 C
 840 C Read electrostatic-interaction parameters
 841 C
 842       if (lprint) then
 843         write (iout,'(/a)') 'Electrostatic interaction constants:'
 844         write (iout,'(1x,a,1x,a,10x,a,11x,a,11x,a,11x,a)')
 845      &            'IT','JT','APP','BPP','AEL6','AEL3'
 846       endif
 847       read (ielep,*) ((epp(i,j),j=1,2),i=1,2)
 848       read (ielep,*) ((rpp(i,j),j=1,2),i=1,2)
 849       read (ielep,*) ((elpp6(i,j),j=1,2),i=1,2)
 850       read (ielep,*) ((elpp3(i,j),j=1,2),i=1,2)
 851       close (ielep)
 852       do i=1,2
 853         do j=1,2
 854         rri=rpp(i,j)**6
 855         app (i,j)=epp(i,j)*rri*rri
 856         bpp (i,j)=-2.0D0*epp(i,j)*rri
 857         ael6(i,j)=elpp6(i,j)*4.2D0**6
 858         ael3(i,j)=elpp3(i,j)*4.2D0**3
 859         if (lprint) write(iout,'(2i3,4(1pe15.4))')i,j,app(i,j),bpp(i,j),
 860      &                    ael6(i,j),ael3(i,j)
 861         enddo
 862       enddo
 863 C
 864 C Read side-chain interaction parameters.
 865 C
 866       read (isidep,*) ipot,expon
 867       if (ipot.lt.1 .or. ipot.gt.5) then
 868         write (iout,'(2a)') 'Error while reading SC interaction',
 869      &               'potential file - unknown potential type.'
 870         stop
 871       endif
 872       expon2=expon/2
 873       write(iout,'(/3a,2i3)') 'Potential is ',potname(ipot),
 874      & ', exponents are ',expon,2*expon
 875       goto (10,20,30,30,40) ipot
 876 C----------------------- LJ potential ---------------------------------
 877    10 read (isidep,*)((eps(i,j),j=i,ntyp),i=1,ntyp),(sigma0(i),i=1,ntyp)
 878       if (lprint) then
 879         write (iout,'(/a/)') 'Parameters of the LJ potential:'
 880         write (iout,'(a/)') 'The epsilon array:'
 881         call printmat(ntyp,ntyp,ntyp,iout,restyp,eps)
 882         write (iout,'(/a)') 'One-body parameters:'
 883         write (iout,'(a,4x,a)') 'residue','sigma'
 884         write (iout,'(a3,6x,f10.5)') (restyp(i),sigma0(i),i=1,ntyp)
 885       endif
 886       goto 50
 887 C----------------------- LJK potential --------------------------------
 888    20 read (isidep,*)((eps(i,j),j=i,ntyp),i=1,ntyp),
 889      &  (sigma0(i),i=1,ntyp),(rr0(i),i=1,ntyp)
 890       if (lprint) then
 891         write (iout,'(/a/)') 'Parameters of the LJK potential:'
 892         write (iout,'(a/)') 'The epsilon array:'
 893         call printmat(ntyp,ntyp,ntyp,iout,restyp,eps)
 894         write (iout,'(/a)') 'One-body parameters:'
 895         write (iout,'(a,4x,2a)') 'residue','   sigma  ','    r0    '
 896         write (iout,'(a3,6x,2f10.5)') (restyp(i),sigma0(i),rr0(i),
 897      &        i=1,ntyp)
 898       endif
 899       goto 50
 900 C---------------------- GB or BP potential -----------------------------
 901    30 read (isidep,*)((eps(i,j),j=i,ntyp),i=1,ntyp),
 902      &  (sigma0(i),i=1,ntyp),(sigii(i),i=1,ntyp),(chip0(i),i=1,ntyp),
 903      &  (alp(i),i=1,ntyp)
 904 C For the GB potential convert sigma'**2 into chi'
 905       if (ipot.eq.4) then
 906         do i=1,ntyp
 907           chip(i)=(chip0(i)-1.0D0)/(chip0(i)+1.0D0)
 908         enddo
 909       endif
 910       if (lprint) then
 911         write (iout,'(/a/)') 'Parameters of the BP potential:'
 912         write (iout,'(a/)') 'The epsilon array:'
 913         call printmat(ntyp,ntyp,ntyp,iout,restyp,eps)
 914         write (iout,'(/a)') 'One-body parameters:'
 915         write (iout,'(a,4x,4a)') 'residue','   sigma  ','s||/s_|_^2',
 916      &       '    chip  ','    alph  '
 917         write (iout,'(a3,6x,4f10.5)') (restyp(i),sigma0(i),sigii(i),
 918      &                     chip(i),alp(i),i=1,ntyp)
 919       endif
 920       goto 50
 921 C--------------------- GBV potential -----------------------------------
 922    40 read (isidep,*)((eps(i,j),j=i,ntyp),i=1,ntyp),
 923      &  (sigma0(i),i=1,ntyp),(rr0(i),i=1,ntyp),(sigii(i),i=1,ntyp),
 924      &  (chip(i),i=1,ntyp),(alp(i),i=1,ntyp)
 925       if (lprint) then
 926         write (iout,'(/a/)') 'Parameters of the GBV potential:'
 927         write (iout,'(a/)') 'The epsilon array:'
 928         call printmat(ntyp,ntyp,ntyp,iout,restyp,eps)
 929         write (iout,'(/a)') 'One-body parameters:'
 930         write (iout,'(a,4x,5a)') 'residue','   sigma  ','    r0    ',
 931      &      's||/s_|_^2','    chip  ','    alph  '
 932         write (iout,'(a3,6x,5f10.5)') (restyp(i),sigma0(i),rr0(i),
 933      &           sigii(i),chip(i),alp(i),i=1,ntyp)
 934       endif
 935    50 continue
 936       close (isidep)
 937 C-----------------------------------------------------------------------
 938 C Calculate the "working" parameters of SC interactions.
 939       do i=2,ntyp
 940         do j=1,i-1
 941           eps(i,j)=eps(j,i)
 942         enddo
 943       enddo
 944       do i=1,ntyp
 945         do j=i,ntyp
 946           sigma(i,j)=dsqrt(sigma0(i)**2+sigma0(j)**2)
 947           sigma(j,i)=sigma(i,j)
 948           rs0(i,j)=dwa16*sigma(i,j)
 949           rs0(j,i)=rs0(i,j)
 950         enddo
 951       enddo
 952       if (lprint) write (iout,'(/a/10x,7a/72(1h-))')
 953      & 'Working parameters of the SC interactions:',
 954      & '     a    ','     b    ','   augm   ','  sigma ','   r0   ',
 955      & '  chi1   ','   chi2   '
 956       do i=1,ntyp
 957         do j=i,ntyp
 958           epsij=eps(i,j)
 959           if (ipot.eq.1 .or. ipot.eq.3 .or. ipot.eq.4) then
 960             rrij=sigma(i,j)
 961           else
 962             rrij=rr0(i)+rr0(j)
 963           endif
 964           r0(i,j)=rrij
 965           r0(j,i)=rrij
 966           rrij=rrij**expon
 967           epsij=eps(i,j)
 968           sigeps=dsign(1.0D0,epsij)
 969           epsij=dabs(epsij)
 970           aa(i,j)=epsij*rrij*rrij
 971           bb(i,j)=-sigeps*epsij*rrij
 972           aa(j,i)=aa(i,j)
 973           bb(j,i)=bb(i,j)
 974           if (ipot.gt.2) then
 975             sigt1sq=sigma0(i)**2
 976             sigt2sq=sigma0(j)**2
 977             sigii1=sigii(i)
 978             sigii2=sigii(j)
 979             ratsig1=sigt2sq/sigt1sq
 980             ratsig2=1.0D0/ratsig1
 981             chi(i,j)=(sigii1-1.0D0)/(sigii1+ratsig1)
 982             if (j.gt.i) chi(j,i)=(sigii2-1.0D0)/(sigii2+ratsig2)
 983             rsum_max=dsqrt(sigii1*sigt1sq+sigii2*sigt2sq)
 984           else
 985             rsum_max=sigma(i,j)
 986           endif
 987 c         if (ipot.eq.1 .or. ipot.eq.3 .or. ipot.eq.4) then
 988             sigmaii(i,j)=rsum_max
 989             sigmaii(j,i)=rsum_max
 990 c         else
 991 c           sigmaii(i,j)=r0(i,j)
 992 c           sigmaii(j,i)=r0(i,j)
 993 c         endif
 994 cd        write (iout,*) i,j,r0(i,j),sigma(i,j),rsum_max
 995           if ((ipot.eq.2 .or. ipot.eq.5) .and. r0(i,j).gt.rsum_max) then
 996             r_augm=sigma(i,j)*(rrij-sigma(i,j))/rrij
 997             augm(i,j)=epsij*r_augm**(2*expon)
 998 c           augm(i,j)=0.5D0**(2*expon)*aa(i,j)
 999             augm(j,i)=augm(i,j)
1000           else
1001             augm(i,j)=0.0D0
1002             augm(j,i)=0.0D0
1003           endif
1004           if (lprint) then
1005             write (iout,'(2(a3,2x),3(1pe10.3),5(0pf8.3))')
1006      &      restyp(i),restyp(j),aa(i,j),bb(i,j),augm(i,j),
1007      &      sigma(i,j),r0(i,j),chi(i,j),chi(j,i)
1008           endif
1009         enddo
1010       enddo
1011 C
1012 C Define the SC-p interaction constants
1013 C
1014 #ifdef OLDSCP
1015       do i=1,20
1016 C "Soft" SC-p repulsion (causes helices to be too flat, but facilitates
1017 C helix formation)
1018 c       aad(i,1)=0.3D0*4.0D0**12
1019 C Following line for constants currently implemented
1020 C "Hard" SC-p repulsion (gives correct turn spacing in helices)
1021         aad(i,1)=1.5D0*4.0D0**12
1022 c       aad(i,1)=0.17D0*5.6D0**12
1023         aad(i,2)=aad(i,1)
1024 C "Soft" SC-p repulsion
1025         bad(i,1)=0.0D0
1026 C Following line for constants currently implemented
1027 c       aad(i,1)=0.3D0*4.0D0**6
1028 C "Hard" SC-p repulsion
1029         bad(i,1)=3.0D0*4.0D0**6
1030 c       bad(i,1)=-2.0D0*0.17D0*5.6D0**6
1031         bad(i,2)=bad(i,1)
1032 c       aad(i,1)=0.0D0
1033 c       aad(i,2)=0.0D0
1034 c       bad(i,1)=1228.8D0
1035 c       bad(i,2)=1228.8D0
1036       enddo
1037 #else
1038 C
1039 C 8/9/01 Read the SC-p interaction constants from file
1040 C
1041       do i=1,ntyp
1042         read (iscpp,*) (eps_scp(i,j),rscp(i,j),j=1,2)
1043       enddo
1044       do i=1,ntyp
1045         aad(i,1)=dabs(eps_scp(i,1))*rscp(i,1)**12
1046         aad(i,2)=dabs(eps_scp(i,2))*rscp(i,2)**12
1047         bad(i,1)=-2*eps_scp(i,1)*rscp(i,1)**6
1048         bad(i,2)=-2*eps_scp(i,2)*rscp(i,2)**6
1049       enddo
1050
1051       if (lprint) then
1052         write (iout,*) "Parameters of SC-p interactions:"
1053         do i=1,20
1054           write (iout,'(4f8.3,4e12.4)') eps_scp(i,1),rscp(i,1),
1055      &     eps_scp(i,2),rscp(i,2),aad(i,1),bad(i,1),aad(i,2),bad(i,2)
1056         enddo
1057       endif
1058 #endif
1059 C
1060 C Define the constants of the disulfide bridge
1061 C
1062       ebr=-5.50D0
1063 c
1064 c Old arbitrary potential - commented out.
1065 c
1066 c      dbr= 4.20D0
1067 c      fbr= 3.30D0
1068 c
1069 c Constants of the disulfide-bond potential determined based on the RHF/6-31G**
1070 c energy surface of diethyl disulfide.
1071 c A. Liwo and U. Kozlowska, 11/24/03
1072 c
1073       D0CM = 3.78d0
1074       AKCM = 15.1d0
1075       AKTH = 11.0d0
1076       AKCT = 12.0d0
1077       V1SS =-1.08d0
1078       V2SS = 7.61d0
1079       V3SS = 13.7d0
1080
1081       if (lprint) then
1082       write (iout,'(/a)') "Disulfide bridge parameters:"
1083       write (iout,'(a,f10.2)') 'S-S bridge energy: ',ebr
1084       write (iout,'(2(a,f10.2))') 'd0cm:',d0cm,' akcm:',akcm
1085       write (iout,'(2(a,f10.2))') 'akth:',akth,' akct:',akct
1086       write (iout,'(3(a,f10.2))') 'v1ss:',v1ss,' v2ss:',v2ss,
1087      & ' v3ss:',v3ss
1088       endif
1089       return
1090       end