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 Read of Side-chain backbone correlation parameters
 694 C Modified 11 May 2012 by Adasko
 695 CCC
 696 C
 697       read (isccor,*) nsccortyp
 698       read (isccor,*) (isccortyp(i),i=1,ntyp)
 699 c      write (iout,*) 'ntortyp',ntortyp
 700       maxinter=3
 701 cc maxinter is maximum interaction sites
 702       do l=1,maxinter
 703       do i=1,nsccortyp
 704         do j=1,nsccortyp
 705           read (isccor,*)
 706      &nterm_sccor(i,j),nlor_sccor(i,j)
 707           v0ijsccor=0.0d0
 708           si=-1.0d0
 709
 710           do k=1,nterm_sccor(i,j)
 711             read (isccor,*) kk,v1sccor(k,l,i,j)
 712      &    ,v2sccor(k,l,i,j)
 713             v0ijsccor=v0ijsccor+si*v1sccor(k,l,i,j)
 714             si=-si
 715            enddo
 716           do k=1,nlor_sccor(i,j)
 717             read (isccor,*) kk,vlor1sccor(k,i,j),
 718      &        vlor2sccor(k,i,j),vlor3sccor(k,i,j)
 719             v0ijsccor=v0ijsccor+vlor1sccor(k,i,j)/
 720      &(1+vlor3sccor(k,i,j)**2)
 721           enddo
 722           v0sccor(i,j)=v0ijsccor
 723           enddo
 724         enddo
 725       enddo
 726       close (isccor)
 727       if (lprint) then
 728         write (iout,'(/a/)') 'Torsional constants of SCCORR:'
 729         do i=1,nsccortyp
 730           do j=1,nsccortyp
 731             write (iout,*) 'ityp',i,' jtyp',j
 732             write (iout,*) 'Fourier constants'
 733             do k=1,nterm_sccor(i,j)
 734               write (iout,'(2(1pe15.5))')
 735      & v1sccor(k,l,i,j),v2sccor(k,l,i,j)
 736             enddo
 737             write (iout,*) 'Lorenz constants'
 738             do k=1,nlor_sccor(i,j)
 739               write (iout,'(3(1pe15.5))')
 740      &         vlor1sccor(k,i,j),vlor2sccor(k,i,j),vlor3sccor(k,i,j)
 741             enddo
 742           enddo
 743         enddo
 744       endif
 745 C
 746 C 9/18/99 (AL) Read coefficients of the Fourier expansion of the local
 747 C         interaction energy of the Gly, Ala, and Pro prototypes.
 748 C
 749       read (ifourier,*) nloctyp
 750       do i=0,nloctyp-1
 751         read (ifourier,*)
 752         read (ifourier,*) (b(ii,i),ii=1,13)
 753         if (lprint) then
 754         write (iout,*) 'Type',i
 755         write (iout,'(a,i2,a,f10.5)') ('b(',ii,')=',b(ii,i),ii=1,13)
 756         endif
 757         B1(1,i)  = b(3,i)
 758         B1(2,i)  = b(5,i)
 759         B1(1,-i) = b(3,i)
 760         B1(2,-i) = -b(5,i)
 761 c        b1(1,i)=0.0d0
 762 c        b1(2,i)=0.0d0
 763         B1tilde(1,i) = b(3,i)
 764         B1tilde(2,i) =-b(5,i)
 765         B1tilde(1,-i) =-b(3,i)
 766         B1tilde(2,-i) =b(5,i)
 767 c        b1tilde(1,i)=0.0d0
 768 c        b1tilde(2,i)=0.0d0
 769         B2(1,i)  = b(2,i)
 770         B2(2,i)  = b(4,i)
 771         B2(1,-i)  =b(2,i)
 772         B2(2,-i)  =-b(4,i)
 773
 774 c        b2(1,i)=0.0d0
 775 c        b2(2,i)=0.0d0
 776         CC(1,1,i)= b(7,i)
 777         CC(2,2,i)=-b(7,i)
 778         CC(2,1,i)= b(9,i)
 779         CC(1,2,i)= b(9,i)
 780         CC(1,1,-i)= b(7,i)
 781         CC(2,2,-i)=-b(7,i)
 782         CC(2,1,-i)=-b(9,i)
 783         CC(1,2,-i)=-b(9,i)
 784 c        CC(1,1,i)=0.0d0
 785 c        CC(2,2,i)=0.0d0
 786 c        CC(2,1,i)=0.0d0
 787 c        CC(1,2,i)=0.0d0
 788         Ctilde(1,1,i)=b(7,i)
 789         Ctilde(1,2,i)=b(9,i)
 790         Ctilde(2,1,i)=-b(9,i)
 791         Ctilde(2,2,i)=b(7,i)
 792         Ctilde(1,1,-i)=b(7,i)
 793         Ctilde(1,2,-i)=-b(9,i)
 794         Ctilde(2,1,-i)=b(9,i)
 795         Ctilde(2,2,-i)=b(7,i)
 796
 797 c        Ctilde(1,1,i)=0.0d0
 798 c        Ctilde(1,2,i)=0.0d0
 799 c        Ctilde(2,1,i)=0.0d0
 800 c        Ctilde(2,2,i)=0.0d0
 801         DD(1,1,i)= b(6,i)
 802         DD(2,2,i)=-b(6,i)
 803         DD(2,1,i)= b(8,i)
 804         DD(1,2,i)= b(8,i)
 805         DD(1,1,-i)= b(6,i)
 806         DD(2,2,-i)=-b(6,i)
 807         DD(2,1,-i)=-b(8,i)
 808         DD(1,2,-i)=-b(8,i)
 809 c        DD(1,1,i)=0.0d0
 810 c        DD(2,2,i)=0.0d0
 811 c        DD(2,1,i)=0.0d0
 812 c        DD(1,2,i)=0.0d0
 813         Dtilde(1,1,i)=b(6,i)
 814         Dtilde(1,2,i)=b(8,i)
 815         Dtilde(2,1,i)=-b(8,i)
 816         Dtilde(2,2,i)=b(6,i)
 817         Dtilde(1,1,-i)=b(6,i)
 818         Dtilde(1,2,-i)=-b(8,i)
 819         Dtilde(2,1,-i)=b(8,i)
 820         Dtilde(2,2,-i)=b(6,i)
 821
 822 c        Dtilde(1,1,i)=0.0d0
 823 c        Dtilde(1,2,i)=0.0d0
 824 c        Dtilde(2,1,i)=0.0d0
 825 c        Dtilde(2,2,i)=0.0d0
 826         EE(1,1,i)= b(10,i)+b(11,i)
 827         EE(2,2,i)=-b(10,i)+b(11,i)
 828         EE(2,1,i)= b(12,i)-b(13,i)
 829         EE(1,2,i)= b(12,i)+b(13,i)
 830         EE(1,1,-i)= b(10,i)+b(11,i)
 831         EE(2,2,-i)=-b(10,i)+b(11,i)
 832         EE(2,1,-i)=-b(12,i)+b(13,i)
 833         EE(1,2,-i)=-b(12,i)-b(13,i)
 834
 835 c        ee(1,1,i)=1.0d0
 836 c        ee(2,2,i)=1.0d0
 837 c        ee(2,1,i)=0.0d0
 838 c        ee(1,2,i)=0.0d0
 839 c        ee(2,1,i)=ee(1,2,i)
 840
 841       enddo
 842       if (lprint) then
 843       do i=1,nloctyp
 844         write (iout,*) 'Type',i
 845         write (iout,*) 'B1'
 846 c        write (iout,'(f10.5)') B1(:,i)
 847         write(iout,*) B1(1,i),B1(2,i)
 848         write (iout,*) 'B2'
 849 c        write (iout,'(f10.5)') B2(:,i)
 850         write(iout,*) B2(1,i),B2(2,i)
 851         write (iout,*) 'CC'
 852         do j=1,2
 853           write (iout,'(2f10.5)') CC(j,1,i),CC(j,2,i)
 854         enddo
 855         write(iout,*) 'DD'
 856         do j=1,2
 857           write (iout,'(2f10.5)') DD(j,1,i),DD(j,2,i)
 858         enddo
 859         write(iout,*) 'EE'
 860         do j=1,2
 861           write (iout,'(2f10.5)') EE(j,1,i),EE(j,2,i)
 862         enddo
 863       enddo
 864       endif
 865 C
 866 C Read electrostatic-interaction parameters
 867 C
 868       if (lprint) then
 869         write (iout,'(/a)') 'Electrostatic interaction constants:'
 870         write (iout,'(1x,a,1x,a,10x,a,11x,a,11x,a,11x,a)')
 871      &            'IT','JT','APP','BPP','AEL6','AEL3'
 872       endif
 873       read (ielep,*) ((epp(i,j),j=1,2),i=1,2)
 874       read (ielep,*) ((rpp(i,j),j=1,2),i=1,2)
 875       read (ielep,*) ((elpp6(i,j),j=1,2),i=1,2)
 876       read (ielep,*) ((elpp3(i,j),j=1,2),i=1,2)
 877       close (ielep)
 878       do i=1,2
 879         do j=1,2
 880         rri=rpp(i,j)**6
 881         app (i,j)=epp(i,j)*rri*rri
 882         bpp (i,j)=-2.0D0*epp(i,j)*rri
 883         ael6(i,j)=elpp6(i,j)*4.2D0**6
 884         ael3(i,j)=elpp3(i,j)*4.2D0**3
 885         if (lprint) write(iout,'(2i3,4(1pe15.4))')i,j,app(i,j),bpp(i,j),
 886      &                    ael6(i,j),ael3(i,j)
 887         enddo
 888       enddo
 889 C
 890 C Read side-chain interaction parameters.
 891 C
 892       read (isidep,*) ipot,expon
 893       if (ipot.lt.1 .or. ipot.gt.5) then
 894         write (iout,'(2a)') 'Error while reading SC interaction',
 895      &               'potential file - unknown potential type.'
 896         stop
 897       endif
 898       expon2=expon/2
 899       write(iout,'(/3a,2i3)') 'Potential is ',potname(ipot),
 900      & ', exponents are ',expon,2*expon
 901       goto (10,20,30,30,40) ipot
 902 C----------------------- LJ potential ---------------------------------
 903    10 read (isidep,*)((eps(i,j),j=i,ntyp),i=1,ntyp),(sigma0(i),i=1,ntyp)
 904       if (lprint) then
 905         write (iout,'(/a/)') 'Parameters of the LJ potential:'
 906         write (iout,'(a/)') 'The epsilon array:'
 907         call printmat(ntyp,ntyp,ntyp,iout,restyp,eps)
 908         write (iout,'(/a)') 'One-body parameters:'
 909         write (iout,'(a,4x,a)') 'residue','sigma'
 910         write (iout,'(a3,6x,f10.5)') (restyp(i),sigma0(i),i=1,ntyp)
 911       endif
 912       goto 50
 913 C----------------------- LJK potential --------------------------------
 914    20 read (isidep,*)((eps(i,j),j=i,ntyp),i=1,ntyp),
 915      &  (sigma0(i),i=1,ntyp),(rr0(i),i=1,ntyp)
 916       if (lprint) then
 917         write (iout,'(/a/)') 'Parameters of the LJK potential:'
 918         write (iout,'(a/)') 'The epsilon array:'
 919         call printmat(ntyp,ntyp,ntyp,iout,restyp,eps)
 920         write (iout,'(/a)') 'One-body parameters:'
 921         write (iout,'(a,4x,2a)') 'residue','   sigma  ','    r0    '
 922         write (iout,'(a3,6x,2f10.5)') (restyp(i),sigma0(i),rr0(i),
 923      &        i=1,ntyp)
 924       endif
 925       goto 50
 926 C---------------------- GB or BP potential -----------------------------
 927    30 read (isidep,*)((eps(i,j),j=i,ntyp),i=1,ntyp),
 928      &  (sigma0(i),i=1,ntyp),(sigii(i),i=1,ntyp),(chip0(i),i=1,ntyp),
 929      &  (alp(i),i=1,ntyp)
 930 C For the GB potential convert sigma'**2 into chi'
 931       if (ipot.eq.4) then
 932         do i=1,ntyp
 933           chip(i)=(chip0(i)-1.0D0)/(chip0(i)+1.0D0)
 934         enddo
 935       endif
 936       if (lprint) then
 937         write (iout,'(/a/)') 'Parameters of the BP potential:'
 938         write (iout,'(a/)') 'The epsilon array:'
 939         call printmat(ntyp,ntyp,ntyp,iout,restyp,eps)
 940         write (iout,'(/a)') 'One-body parameters:'
 941         write (iout,'(a,4x,4a)') 'residue','   sigma  ','s||/s_|_^2',
 942      &       '    chip  ','    alph  '
 943         write (iout,'(a3,6x,4f10.5)') (restyp(i),sigma0(i),sigii(i),
 944      &                     chip(i),alp(i),i=1,ntyp)
 945       endif
 946       goto 50
 947 C--------------------- GBV potential -----------------------------------
 948    40 read (isidep,*)((eps(i,j),j=i,ntyp),i=1,ntyp),
 949      &  (sigma0(i),i=1,ntyp),(rr0(i),i=1,ntyp),(sigii(i),i=1,ntyp),
 950      &  (chip(i),i=1,ntyp),(alp(i),i=1,ntyp)
 951       if (lprint) then
 952         write (iout,'(/a/)') 'Parameters of the GBV potential:'
 953         write (iout,'(a/)') 'The epsilon array:'
 954         call printmat(ntyp,ntyp,ntyp,iout,restyp,eps)
 955         write (iout,'(/a)') 'One-body parameters:'
 956         write (iout,'(a,4x,5a)') 'residue','   sigma  ','    r0    ',
 957      &      's||/s_|_^2','    chip  ','    alph  '
 958         write (iout,'(a3,6x,5f10.5)') (restyp(i),sigma0(i),rr0(i),
 959      &           sigii(i),chip(i),alp(i),i=1,ntyp)
 960       endif
 961    50 continue
 962       close (isidep)
 963 C-----------------------------------------------------------------------
 964 C Calculate the "working" parameters of SC interactions.
 965       do i=2,ntyp
 966         do j=1,i-1
 967           eps(i,j)=eps(j,i)
 968         enddo
 969       enddo
 970       do i=1,ntyp
 971         do j=i,ntyp
 972           sigma(i,j)=dsqrt(sigma0(i)**2+sigma0(j)**2)
 973           sigma(j,i)=sigma(i,j)
 974           rs0(i,j)=dwa16*sigma(i,j)
 975           rs0(j,i)=rs0(i,j)
 976         enddo
 977       enddo
 978       if (lprint) write (iout,'(/a/10x,7a/72(1h-))')
 979      & 'Working parameters of the SC interactions:',
 980      & '     a    ','     b    ','   augm   ','  sigma ','   r0   ',
 981      & '  chi1   ','   chi2   '
 982       do i=1,ntyp
 983         do j=i,ntyp
 984           epsij=eps(i,j)
 985           if (ipot.eq.1 .or. ipot.eq.3 .or. ipot.eq.4) then
 986             rrij=sigma(i,j)
 987           else
 988             rrij=rr0(i)+rr0(j)
 989           endif
 990           r0(i,j)=rrij
 991           r0(j,i)=rrij
 992           rrij=rrij**expon
 993           epsij=eps(i,j)
 994           sigeps=dsign(1.0D0,epsij)
 995           epsij=dabs(epsij)
 996           aa(i,j)=epsij*rrij*rrij
 997           bb(i,j)=-sigeps*epsij*rrij
 998           aa(j,i)=aa(i,j)
 999           bb(j,i)=bb(i,j)
1000           if (ipot.gt.2) then
1001             sigt1sq=sigma0(i)**2
1002             sigt2sq=sigma0(j)**2
1003             sigii1=sigii(i)
1004             sigii2=sigii(j)
1005             ratsig1=sigt2sq/sigt1sq
1006             ratsig2=1.0D0/ratsig1
1007             chi(i,j)=(sigii1-1.0D0)/(sigii1+ratsig1)
1008             if (j.gt.i) chi(j,i)=(sigii2-1.0D0)/(sigii2+ratsig2)
1009             rsum_max=dsqrt(sigii1*sigt1sq+sigii2*sigt2sq)
1010           else
1011             rsum_max=sigma(i,j)
1012           endif
1013 c         if (ipot.eq.1 .or. ipot.eq.3 .or. ipot.eq.4) then
1014             sigmaii(i,j)=rsum_max
1015             sigmaii(j,i)=rsum_max
1016 c         else
1017 c           sigmaii(i,j)=r0(i,j)
1018 c           sigmaii(j,i)=r0(i,j)
1019 c         endif
1020 cd        write (iout,*) i,j,r0(i,j),sigma(i,j),rsum_max
1021           if ((ipot.eq.2 .or. ipot.eq.5) .and. r0(i,j).gt.rsum_max) then
1022             r_augm=sigma(i,j)*(rrij-sigma(i,j))/rrij
1023             augm(i,j)=epsij*r_augm**(2*expon)
1024 c           augm(i,j)=0.5D0**(2*expon)*aa(i,j)
1025             augm(j,i)=augm(i,j)
1026           else
1027             augm(i,j)=0.0D0
1028             augm(j,i)=0.0D0
1029           endif
1030           if (lprint) then
1031             write (iout,'(2(a3,2x),3(1pe10.3),5(0pf8.3))')
1032      &      restyp(i),restyp(j),aa(i,j),bb(i,j),augm(i,j),
1033      &      sigma(i,j),r0(i,j),chi(i,j),chi(j,i)
1034           endif
1035         enddo
1036       enddo
1037 C
1038 C Define the SC-p interaction constants
1039 C
1040 #ifdef OLDSCP
1041       do i=1,20
1042 C "Soft" SC-p repulsion (causes helices to be too flat, but facilitates
1043 C helix formation)
1044 c       aad(i,1)=0.3D0*4.0D0**12
1045 C Following line for constants currently implemented
1046 C "Hard" SC-p repulsion (gives correct turn spacing in helices)
1047         aad(i,1)=1.5D0*4.0D0**12
1048 c       aad(i,1)=0.17D0*5.6D0**12
1049         aad(i,2)=aad(i,1)
1050 C "Soft" SC-p repulsion
1051         bad(i,1)=0.0D0
1052 C Following line for constants currently implemented
1053 c       aad(i,1)=0.3D0*4.0D0**6
1054 C "Hard" SC-p repulsion
1055         bad(i,1)=3.0D0*4.0D0**6
1056 c       bad(i,1)=-2.0D0*0.17D0*5.6D0**6
1057         bad(i,2)=bad(i,1)
1058 c       aad(i,1)=0.0D0
1059 c       aad(i,2)=0.0D0
1060 c       bad(i,1)=1228.8D0
1061 c       bad(i,2)=1228.8D0
1062       enddo
1063 #else
1064 C
1065 C 8/9/01 Read the SC-p interaction constants from file
1066 C
1067       do i=1,ntyp
1068         read (iscpp,*) (eps_scp(i,j),rscp(i,j),j=1,2)
1069       enddo
1070       do i=1,ntyp
1071         aad(i,1)=dabs(eps_scp(i,1))*rscp(i,1)**12
1072         aad(i,2)=dabs(eps_scp(i,2))*rscp(i,2)**12
1073         bad(i,1)=-2*eps_scp(i,1)*rscp(i,1)**6
1074         bad(i,2)=-2*eps_scp(i,2)*rscp(i,2)**6
1075       enddo
1076
1077       if (lprint) then
1078         write (iout,*) "Parameters of SC-p interactions:"
1079         do i=1,20
1080           write (iout,'(4f8.3,4e12.4)') eps_scp(i,1),rscp(i,1),
1081      &     eps_scp(i,2),rscp(i,2),aad(i,1),bad(i,1),aad(i,2),bad(i,2)
1082         enddo
1083       endif
1084 #endif
1085 C
1086 C Define the constants of the disulfide bridge
1087 C
1088       ebr=-5.50D0
1089 c
1090 c Old arbitrary potential - commented out.
1091 c
1092 c      dbr= 4.20D0
1093 c      fbr= 3.30D0
1094 c
1095 c Constants of the disulfide-bond potential determined based on the RHF/6-31G**
1096 c energy surface of diethyl disulfide.
1097 c A. Liwo and U. Kozlowska, 11/24/03
1098 c
1099       D0CM = 3.78d0
1100       AKCM = 15.1d0
1101       AKTH = 11.0d0
1102       AKCT = 12.0d0
1103       V1SS =-1.08d0
1104       V2SS = 7.61d0
1105       V3SS = 13.7d0
1106
1107       if (lprint) then
1108       write (iout,'(/a)') "Disulfide bridge parameters:"
1109       write (iout,'(a,f10.2)') 'S-S bridge energy: ',ebr
1110       write (iout,'(2(a,f10.2))') 'd0cm:',d0cm,' akcm:',akcm
1111       write (iout,'(2(a,f10.2))') 'akth:',akth,' akct:',akct
1112       write (iout,'(3(a,f10.2))') 'v1ss:',v1ss,' v2ss:',v2ss,
1113      & ' v3ss:',v3ss
1114       endif
1115       return
1116       end