source/unres/src_MD/parmread.F

   1       subroutine parmread
   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 C Important! Energy-term weights ARE NOT read here; they are read from the
   7 C main input file instead, because NO defaults have yet been set for these
   8 C parameters.
   9 C
  10       implicit real*8 (a-h,o-z)
  11       include 'DIMENSIONS'
  12 #ifdef MPI
  13       include "mpif.h"
  14       integer IERROR
  15 #endif
  16       include 'COMMON.IOUNITS'
  17       include 'COMMON.CHAIN'
  18       include 'COMMON.INTERACT'
  19       include 'COMMON.GEO'
  20       include 'COMMON.LOCAL'
  21       include 'COMMON.TORSION'
  22       include 'COMMON.SCCOR'
  23       include 'COMMON.SCROT'
  24       include 'COMMON.FFIELD'
  25       include 'COMMON.NAMES'
  26       include 'COMMON.SBRIDGE'
  27       include 'COMMON.MD'
  28       include 'COMMON.SETUP'
  29       character*1 t1,t2,t3
  30       character*1 onelett(4) /"G","A","P","D"/
  31       logical lprint,LaTeX
  32       dimension blower(3,3,maxlob)
  33       dimension b(13)
  34       character*3 lancuch,ucase
  35 C
  36 C For printing parameters after they are read set the following in the UNRES
  37 C C-shell script:
  38 C
  39 C setenv PRINT_PARM YES
  40 C
  41 C To print parameters in LaTeX format rather than as ASCII tables:
  42 C
  43 C setenv LATEX YES
  44 C
  45       call getenv_loc("PRINT_PARM",lancuch)
  46       lprint = (ucase(lancuch).eq."YES" .or. ucase(lancuch).eq."Y")
  47       call getenv_loc("LATEX",lancuch)
  48       LaTeX = (ucase(lancuch).eq."YES" .or. ucase(lancuch).eq."Y")
  49 C
  50       dwa16=2.0d0**(1.0d0/6.0d0)
  51       itypro=20
  52 C Assign virtual-bond length
  53       vbl=3.8D0
  54       vblinv=1.0D0/vbl
  55       vblinv2=vblinv*vblinv
  56 c
  57 c Read the virtual-bond parameters, masses, and moments of inertia
  58 c and Stokes' radii of the peptide group and side chains
  59 c
  60 #ifdef CRYST_BOND
  61       read (ibond,*) vbldp0,akp,mp,ip,pstok
  62       do i=1,ntyp
  63         nbondterm(i)=1
  64         read (ibond,*) vbldsc0(1,i),aksc(1,i),msc(i),isc(i),restok(i)
  65         dsc(i) = vbldsc0(1,i)
  66         if (i.eq.10) then
  67           dsc_inv(i)=0.0D0
  68         else
  69           dsc_inv(i)=1.0D0/dsc(i)
  70         endif
  71       enddo
  72 #else
  73       read (ibond,*) junk,vbldp0,akp,rjunk,mp,ip,pstok
  74       do i=1,ntyp
  75         read (ibond,*) nbondterm(i),(vbldsc0(j,i),aksc(j,i),abond0(j,i),
  76      &   j=1,nbondterm(i)),msc(i),isc(i),restok(i)
  77         dsc(i) = vbldsc0(1,i)
  78         if (i.eq.10) then
  79           dsc_inv(i)=0.0D0
  80         else
  81           dsc_inv(i)=1.0D0/dsc(i)
  82         endif
  83       enddo
  84 #endif
  85       if (lprint) then
  86         write(iout,'(/a/)')"Dynamic constants of the interaction sites:"
  87         write (iout,'(a10,a3,6a10)') 'Type','N','VBL','K','A0','mass',
  88      &   'inertia','Pstok'
  89         write(iout,'(a10,i3,6f10.5)') "p",1,vbldp0,akp,0.0d0,mp,ip,pstok
  90         do i=1,ntyp
  91           write (iout,'(a10,i3,6f10.5)') restyp(i),nbondterm(i),
  92      &      vbldsc0(1,i),aksc(1,i),abond0(1,i),msc(i),isc(i),restok(i)
  93           do j=2,nbondterm(i)
  94             write (iout,'(13x,3f10.5)')
  95      &        vbldsc0(j,i),aksc(j,i),abond0(j,i)
  96           enddo
  97         enddo
  98       endif
  99 #ifdef CRYST_THETA
 100 C
 101 C Read the parameters of the probability distribution/energy expression
 102 C of the virtual-bond valence angles theta
 103 C
 104       do i=1,ntyp
 105         read (ithep,*,err=111,end=111) a0thet(i),(athet(j,i),j=1,2),
 106      &    (bthet(j,i),j=1,2)
 107         read (ithep,*,err=111,end=111) (polthet(j,i),j=0,3)
 108         read (ithep,*,err=111,end=111) (gthet(j,i),j=1,3)
 109         read (ithep,*,err=111,end=111) theta0(i),sig0(i),sigc0(i)
 110         sigc0(i)=sigc0(i)**2
 111       enddo
 112       close (ithep)
 113       if (lprint) then
 114       if (.not.LaTeX) then
 115         write (iout,'(a)')
 116      &    'Parameters of the virtual-bond valence angles:'
 117         write (iout,'(/a/9x,5a/79(1h-))') 'Fourier coefficients:',
 118      & '    ATHETA0   ','         A1   ','        A2    ',
 119      & '        B1    ','         B2   '
 120         do i=1,ntyp
 121           write(iout,'(a3,i4,2x,5(1pe14.5))') restyp(i),i,
 122      &        a0thet(i),(athet(j,i),j=1,2),(bthet(j,i),j=1,2)
 123         enddo
 124         write (iout,'(/a/9x,5a/79(1h-))')
 125      & 'Parameters of the expression for sigma(theta_c):',
 126      & '     ALPH0    ','      ALPH1   ','     ALPH2    ',
 127      & '     ALPH3    ','    SIGMA0C   '
 128         do i=1,ntyp
 129           write (iout,'(a3,i4,2x,5(1pe14.5))') restyp(i),i,
 130      &      (polthet(j,i),j=0,3),sigc0(i)
 131         enddo
 132         write (iout,'(/a/9x,5a/79(1h-))')
 133      & 'Parameters of the second gaussian:',
 134      & '    THETA0    ','     SIGMA0   ','        G1    ',
 135      & '        G2    ','         G3   '
 136         do i=1,ntyp
 137           write (iout,'(a3,i4,2x,5(1pe14.5))') restyp(i),i,theta0(i),
 138      &       sig0(i),(gthet(j,i),j=1,3)
 139         enddo
 140        else
 141         write (iout,'(a)')
 142      &    'Parameters of the virtual-bond valence angles:'
 143         write (iout,'(/a/9x,5a/79(1h-))')
 144      & 'Coefficients of expansion',
 145      & '     theta0   ','    a1*10^2   ','   a2*10^2    ',
 146      & '   b1*10^1    ','    b2*10^1   '
 147         do i=1,ntyp
 148           write(iout,'(a3,1h&,2x,5(f8.3,1h&))') restyp(i),
 149      &        a0thet(i),(100*athet(j,i),j=1,2),(10*bthet(j,i),j=1,2)
 150         enddo
 151         write (iout,'(/a/9x,5a/79(1h-))')
 152      & 'Parameters of the expression for sigma(theta_c):',
 153      & ' alpha0       ','  alph1       ',' alph2        ',
 154      & ' alhp3        ','   sigma0c    '
 155         do i=1,ntyp
 156           write (iout,'(a3,1h&,2x,5(1pe12.3,1h&))') restyp(i),
 157      &      (polthet(j,i),j=0,3),sigc0(i)
 158         enddo
 159         write (iout,'(/a/9x,5a/79(1h-))')
 160      & 'Parameters of the second gaussian:',
 161      & '    theta0    ','  sigma0*10^2 ','      G1*10^-1',
 162      & '        G2    ','   G3*10^1    '
 163         do i=1,ntyp
 164           write (iout,'(a3,1h&,2x,5(f8.3,1h&))') restyp(i),theta0(i),
 165      &       100*sig0(i),gthet(1,i)*0.1D0,gthet(2,i),gthet(3,i)*10.0D0
 166         enddo
 167       endif
 168       endif
 169 #else
 170 C
 171 C Read the parameters of Utheta determined from ab initio surfaces
 172 C Kozlowska et al., J. Phys.: Condens. Matter 19 (2007) 285203
 173 C
 174       read (ithep,*,err=111,end=111) nthetyp,ntheterm,ntheterm2,
 175      &  ntheterm3,nsingle,ndouble
 176       nntheterm=max0(ntheterm,ntheterm2,ntheterm3)
 177       read (ithep,*,err=111,end=111) (ithetyp(i),i=1,ntyp1)
 178       do i=1,maxthetyp
 179         do j=1,maxthetyp
 180           do k=1,maxthetyp
 181             aa0thet(i,j,k)=0.0d0
 182             do l=1,ntheterm
 183               aathet(l,i,j,k)=0.0d0
 184             enddo
 185             do l=1,ntheterm2
 186               do m=1,nsingle
 187                 bbthet(m,l,i,j,k)=0.0d0
 188                 ccthet(m,l,i,j,k)=0.0d0
 189                 ddthet(m,l,i,j,k)=0.0d0
 190                 eethet(m,l,i,j,k)=0.0d0
 191               enddo
 192             enddo
 193             do l=1,ntheterm3
 194               do m=1,ndouble
 195                 do mm=1,ndouble
 196                  ffthet(mm,m,l,i,j,k)=0.0d0
 197                  ggthet(mm,m,l,i,j,k)=0.0d0
 198                 enddo
 199               enddo
 200             enddo
 201           enddo
 202         enddo
 203       enddo
 204       do i=1,nthetyp
 205         do j=1,nthetyp
 206           do k=1,nthetyp
 207             read (ithep,'(3a)',end=111,err=111) res1,res2,res3
 208             read (ithep,*,end=111,err=111) aa0thet(i,j,k)
 209             read (ithep,*,end=111,err=111)(aathet(l,i,j,k),l=1,ntheterm)
 210             read (ithep,*,end=111,err=111)
 211      &       ((bbthet(lll,ll,i,j,k),lll=1,nsingle),
 212      &        (ccthet(lll,ll,i,j,k),lll=1,nsingle),
 213      &        (ddthet(lll,ll,i,j,k),lll=1,nsingle),
 214      &        (eethet(lll,ll,i,j,k),lll=1,nsingle),ll=1,ntheterm2)
 215             read (ithep,*,end=111,err=111)
 216      &      (((ffthet(llll,lll,ll,i,j,k),ffthet(lll,llll,ll,i,j,k),
 217      &         ggthet(llll,lll,ll,i,j,k),ggthet(lll,llll,ll,i,j,k),
 218      &         llll=1,lll-1),lll=2,ndouble),ll=1,ntheterm3)
 219           enddo
 220         enddo
 221       enddo
 222 C
 223 C For dummy ends assign glycine-type coefficients of theta-only terms; the
 224 C coefficients of theta-and-gamma-dependent terms are zero.
 225 C
 226       do i=1,nthetyp
 227         do j=1,nthetyp
 228           do l=1,ntheterm
 229             aathet(l,i,j,nthetyp+1)=aathet(l,i,j,1)
 230             aathet(l,nthetyp+1,i,j)=aathet(l,1,i,j)
 231           enddo
 232           aa0thet(i,j,nthetyp+1)=aa0thet(i,j,1)
 233           aa0thet(nthetyp+1,i,j)=aa0thet(1,i,j)
 234         enddo
 235         do l=1,ntheterm
 236           aathet(l,nthetyp+1,i,nthetyp+1)=aathet(l,1,i,1)
 237         enddo
 238         aa0thet(nthetyp+1,i,nthetyp+1)=aa0thet(1,i,1)
 239       enddo
 240 C
 241 C Control printout of the coefficients of virtual-bond-angle potentials
 242 C
 243       if (lprint) then
 244         write (iout,'(//a)') 'Parameter of virtual-bond-angle potential'
 245         do i=1,nthetyp+1
 246           do j=1,nthetyp+1
 247             do k=1,nthetyp+1
 248               write (iout,'(//4a)')
 249      &         'Type ',onelett(i),onelett(j),onelett(k)
 250               write (iout,'(//a,10x,a)') " l","a[l]"
 251               write (iout,'(i2,1pe15.5)') 0,aa0thet(i,j,k)
 252               write (iout,'(i2,1pe15.5)')
 253      &           (l,aathet(l,i,j,k),l=1,ntheterm)
 254             do l=1,ntheterm2
 255               write (iout,'(//2h m,4(9x,a,3h[m,,i1,1h]))')
 256      &          "b",l,"c",l,"d",l,"e",l
 257               do m=1,nsingle
 258                 write (iout,'(i2,4(1pe15.5))') m,
 259      &          bbthet(m,l,i,j,k),ccthet(m,l,i,j,k),
 260      &          ddthet(m,l,i,j,k),eethet(m,l,i,j,k)
 261               enddo
 262             enddo
 263             do l=1,ntheterm3
 264               write (iout,'(//3hm,n,4(6x,a,5h[m,n,,i1,1h]))')
 265      &          "f+",l,"f-",l,"g+",l,"g-",l
 266               do m=2,ndouble
 267                 do n=1,m-1
 268                   write (iout,'(i1,1x,i1,4(1pe15.5))') n,m,
 269      &              ffthet(n,m,l,i,j,k),ffthet(m,n,l,i,j,k),
 270      &              ggthet(n,m,l,i,j,k),ggthet(m,n,l,i,j,k)
 271                 enddo
 272               enddo
 273             enddo
 274           enddo
 275         enddo
 276       enddo
 277       call flush(iout)
 278       endif
 279       write (2,*) "Start reading THETA_PDB"
 280       do i=1,ntyp
 281         read (ithep_pdb,*,err=111,end=111) a0thet(i),(athet(j,i),j=1,2),
 282      &    (bthet(j,i),j=1,2)
 283         read (ithep_pdb,*,err=111,end=111) (polthet(j,i),j=0,3)
 284         read (ithep_pdb,*,err=111,end=111) (gthet(j,i),j=1,3)
 285         read (ithep_pdb,*,err=111,end=111) theta0(i),sig0(i),sigc0(i)
 286         sigc0(i)=sigc0(i)**2
 287       enddo
 288       write (2,*) "End reading THETA_PDB"
 289       close (ithep_pdb)
 290 #endif
 291       close(ithep)
 292 #ifdef CRYST_SC
 293 C
 294 C Read the parameters of the probability distribution/energy expression
 295 C of the side chains.
 296 C
 297       do i=1,ntyp
 298         read (irotam,'(3x,i3,f8.3)',end=112,err=112) nlob(i),dsc(i)
 299         if (i.eq.10) then
 300           dsc_inv(i)=0.0D0
 301         else
 302           dsc_inv(i)=1.0D0/dsc(i)
 303         endif
 304         if (i.ne.10) then
 305         do j=1,nlob(i)
 306           do k=1,3
 307             do l=1,3
 308               blower(l,k,j)=0.0D0
 309             enddo
 310           enddo
 311         enddo
 312         bsc(1,i)=0.0D0
 313         read(irotam,*,end=112,err=112)(censc(k,1,i),k=1,3),
 314      &    ((blower(k,l,1),l=1,k),k=1,3)
 315         do j=2,nlob(i)
 316           read (irotam,*,end=112,err=112) bsc(j,i)
 317           read (irotam,*,end=112,err=112) (censc(k,j,i),k=1,3),
 318      &                                 ((blower(k,l,j),l=1,k),k=1,3)
 319         enddo
 320         do j=1,nlob(i)
 321           do k=1,3
 322             do l=1,k
 323               akl=0.0D0
 324               do m=1,3
 325                 akl=akl+blower(k,m,j)*blower(l,m,j)
 326               enddo
 327               gaussc(k,l,j,i)=akl
 328               gaussc(l,k,j,i)=akl
 329             enddo
 330           enddo
 331         enddo
 332         endif
 333       enddo
 334       close (irotam)
 335       if (lprint) then
 336         write (iout,'(/a)') 'Parameters of side-chain local geometry'
 337         do i=1,ntyp
 338           nlobi=nlob(i)
 339           if (nlobi.gt.0) then
 340             if (LaTeX) then
 341               write (iout,'(/3a,i2,a,f8.3)') 'Residue type: ',restyp(i),
 342      &         ' # of gaussian lobes:',nlobi,' dsc:',dsc(i)
 343                write (iout,'(1h&,a,3(2h&&,f8.3,2h&&))')
 344      &                             'log h',(bsc(j,i),j=1,nlobi)
 345                write (iout,'(1h&,a,3(1h&,f8.3,1h&,f8.3,1h&,f8.3,1h&))')
 346      &        'x',((censc(k,j,i),k=1,3),j=1,nlobi)
 347               do k=1,3
 348                 write (iout,'(2h& ,5(2x,1h&,3(f7.3,1h&)))')
 349      &                 ((gaussc(k,l,j,i),l=1,3),j=1,nlobi)
 350               enddo
 351             else
 352               write (iout,'(/a,8x,i1,4(25x,i1))') 'Lobe:',(j,j=1,nlobi)
 353               write (iout,'(a,f10.4,4(16x,f10.4))')
 354      &                             'Center  ',(bsc(j,i),j=1,nlobi)
 355               write (iout,'(5(2x,3f8.4))') ((censc(k,j,i),k=1,3),
 356      &           j=1,nlobi)
 357               write (iout,'(a)')
 358             endif
 359           endif
 360         enddo
 361       endif
 362 #else
 363 C
 364 C Read scrot parameters for potentials determined from all-atom AM1 calculations
 365 C added by Urszula Kozlowska 07/11/2007
 366 C
 367       do i=1,ntyp
 368         read (irotam,*,end=112,err=112)
 369        if (i.eq.10) then
 370          read (irotam,*,end=112,err=112)
 371        else
 372          do j=1,65
 373            read(irotam,*,end=112,err=112) sc_parmin(j,i)
 374          enddo
 375        endif
 376       enddo
 377 C
 378 C Read the parameters of the probability distribution/energy expression
 379 C of the side chains.
 380 C
 381       do i=1,ntyp
 382         read (irotam_pdb,'(3x,i3,f8.3)',end=112,err=112) nlob(i),dsc(i)
 383         if (i.eq.10) then
 384           dsc_inv(i)=0.0D0
 385         else
 386           dsc_inv(i)=1.0D0/dsc(i)
 387         endif
 388         if (i.ne.10) then
 389         do j=1,nlob(i)
 390           do k=1,3
 391             do l=1,3
 392               blower(l,k,j)=0.0D0
 393             enddo
 394           enddo
 395         enddo
 396         bsc(1,i)=0.0D0
 397         read(irotam_pdb,*,end=112,err=112)(censc(k,1,i),k=1,3),
 398      &    ((blower(k,l,1),l=1,k),k=1,3)
 399         do j=2,nlob(i)
 400           read (irotam_pdb,*,end=112,err=112) bsc(j,i)
 401           read (irotam_pdb,*,end=112,err=112) (censc(k,j,i),k=1,3),
 402      &                                 ((blower(k,l,j),l=1,k),k=1,3)
 403         enddo
 404         do j=1,nlob(i)
 405           do k=1,3
 406             do l=1,k
 407               akl=0.0D0
 408               do m=1,3
 409                 akl=akl+blower(k,m,j)*blower(l,m,j)
 410               enddo
 411               gaussc(k,l,j,i)=akl
 412               gaussc(l,k,j,i)=akl
 413             enddo
 414           enddo
 415         enddo
 416         endif
 417       enddo
 418       close (irotam_pdb)
 419 #endif
 420       close(irotam)
 421
 422 #ifdef CRYST_TOR
 423 C
 424 C Read torsional parameters in old format
 425 C
 426       read (itorp,*,end=113,err=113) ntortyp,nterm_old
 427       if (lprint)write (iout,*) 'ntortyp,nterm',ntortyp,nterm_old
 428       read (itorp,*,end=113,err=113) (itortyp(i),i=1,ntyp)
 429       do i=1,ntortyp
 430         do j=1,ntortyp
 431           read (itorp,'(a)')
 432           do k=1,nterm_old
 433             read (itorp,*,end=113,err=113) kk,v1(k,j,i),v2(k,j,i)
 434           enddo
 435         enddo
 436       enddo
 437       close (itorp)
 438       if (lprint) then
 439         write (iout,'(/a/)') 'Torsional constants:'
 440         do i=1,ntortyp
 441           do j=1,ntortyp
 442             write (iout,'(2i3,6f10.5)') i,j,(v1(k,i,j),k=1,nterm_old)
 443             write (iout,'(6x,6f10.5)') (v2(k,i,j),k=1,nterm_old)
 444           enddo
 445         enddo
 446       endif
 447 #else
 448 C
 449 C Read torsional parameters
 450 C
 451       read (itorp,*,end=113,err=113) ntortyp
 452       read (itorp,*,end=113,err=113) (itortyp(i),i=1,ntyp)
 453 c      write (iout,*) 'ntortyp',ntortyp
 454       do i=1,ntortyp
 455         do j=1,ntortyp
 456           read (itorp,*,end=113,err=113) nterm(i,j),nlor(i,j)
 457           v0ij=0.0d0
 458           si=-1.0d0
 459           do k=1,nterm(i,j)
 460             read (itorp,*,end=113,err=113) kk,v1(k,i,j),v2(k,i,j)
 461             v0ij=v0ij+si*v1(k,i,j)
 462             si=-si
 463           enddo
 464           do k=1,nlor(i,j)
 465             read (itorp,*,end=113,err=113) kk,vlor1(k,i,j),
 466      &        vlor2(k,i,j),vlor3(k,i,j)
 467             v0ij=v0ij+vlor1(k,i,j)/(1+vlor3(k,i,j)**2)
 468           enddo
 469           v0(i,j)=v0ij
 470         enddo
 471       enddo
 472       close (itorp)
 473       if (lprint) then
 474         write (iout,'(/a/)') 'Torsional constants:'
 475         do i=1,ntortyp
 476           do j=1,ntortyp
 477             write (iout,*) 'ityp',i,' jtyp',j
 478             write (iout,*) 'Fourier constants'
 479             do k=1,nterm(i,j)
 480               write (iout,'(2(1pe15.5))') v1(k,i,j),v2(k,i,j)
 481             enddo
 482             write (iout,*) 'Lorenz constants'
 483             do k=1,nlor(i,j)
 484               write (iout,'(3(1pe15.5))')
 485      &         vlor1(k,i,j),vlor2(k,i,j),vlor3(k,i,j)
 486             enddo
 487           enddo
 488         enddo
 489       endif
 490 C
 491 C 6/23/01 Read parameters for double torsionals
 492 C
 493       do i=1,ntortyp
 494         do j=1,ntortyp
 495           do k=1,ntortyp
 496             read (itordp,'(3a1)',end=114,err=114) t1,t2,t3
 497 c              write (iout,*) "OK onelett",
 498 c     &         i,j,k,t1,t2,t3
 499
 500             if (t1.ne.toronelet(i) .or. t2.ne.toronelet(j)
 501      &        .or. t3.ne.toronelet(k)) then
 502               write (iout,*) "Error in double torsional parameter file",
 503      &         i,j,k,t1,t2,t3
 504 #ifdef MPI
 505               call MPI_Finalize(Ierror)
 506 #endif
 507                stop "Error in double torsional parameter file"
 508             endif
 509             read (itordp,*,end=114,err=114) ntermd_1(i,j,k),
 510      &         ntermd_2(i,j,k)
 511             read (itordp,*,end=114,err=114) (v1c(1,l,i,j,k),l=1,
 512      &         ntermd_1(i,j,k))
 513             read (itordp,*,end=114,err=114) (v1s(1,l,i,j,k),l=1,
 514      &         ntermd_1(i,j,k))
 515             read (itordp,*,end=114,err=114) (v1c(2,l,i,j,k),l=1,
 516      &         ntermd_1(i,j,k))
 517             read (itordp,*,end=114,err=114) (v1s(2,l,i,j,k),l=1,
 518      &         ntermd_1(i,j,k))
 519             read (itordp,*,end=114,err=114) ((v2c(l,m,i,j,k),
 520      &         v2c(m,l,i,j,k),v2s(l,m,i,j,k),v2s(m,l,i,j,k),
 521      &         m=1,l-1),l=1,ntermd_2(i,j,k))
 522           enddo
 523         enddo
 524       enddo
 525       if (lprint) then
 526       write (iout,*)
 527       write (iout,*) 'Constants for double torsionals'
 528       do i=1,ntortyp
 529         do j=1,ntortyp
 530           do k=1,ntortyp
 531             write (iout,*) 'ityp',i,' jtyp',j,' ktyp',k,
 532      &        ' nsingle',ntermd_1(i,j,k),' ndouble',ntermd_2(i,j,k)
 533             write (iout,*)
 534             write (iout,*) 'Single angles:'
 535             do l=1,ntermd_1(i,j,k)
 536               write (iout,'(i5,2f10.5,5x,2f10.5)') l,
 537      &           v1c(1,l,i,j,k),v1s(1,l,i,j,k),
 538      &           v1c(2,l,i,j,k),v1s(2,l,i,j,k)
 539             enddo
 540             write (iout,*)
 541             write (iout,*) 'Pairs of angles:'
 542             write (iout,'(3x,20i10)') (l,l=1,ntermd_2(i,j,k))
 543             do l=1,ntermd_2(i,j,k)
 544               write (iout,'(i5,20f10.5)')
 545      &         l,(v2c(l,m,i,j,k),m=1,ntermd_2(i,j,k))
 546             enddo
 547             write (iout,*)
 548             write (iout,'(3x,20i10)') (l,l=1,ntermd_2(i,j,k))
 549             do l=1,ntermd_2(i,j,k)
 550               write (iout,'(i5,20f10.5)')
 551      &         l,(v2s(l,m,i,j,k),m=1,ntermd_2(i,j,k))
 552             enddo
 553             write (iout,*)
 554           enddo
 555         enddo
 556       enddo
 557       endif
 558 #endif
 559 C Read of Side-chain backbone correlation parameters
 560 C Modified 11 May 2012 by Adasko
 561 CCC
 562 C
 563       read (isccor,*,end=113,err=113) nsccortyp
 564 #ifdef SCCORPDB
 565       read (isccor,*,end=113,err=113) (isccortyp(i),i=1,ntyp)
 566       do i=-ntyp,-1
 567         isccortyp(i)=-isccortyp(-i)
 568       enddo
 569       iscprol=isccortyp(20)
 570 c      write (iout,*) 'ntortyp',ntortyp
 571       maxinter=3
 572 cc maxinter is maximum interaction sites
 573       do l=1,maxinter
 574       do i=1,nsccortyp
 575         do j=1,nsccortyp
 576           read (isccor,*,end=113,err=113) nterm_sccor(i,j),nlor_sccor(i,j)
 577           v0ijsccor=0.0d0
 578           v0ijsccor1=0.0d0
 579           v0ijsccor2=0.0d0
 580           v0ijsccor3=0.0d0
 581           si=-1.0d0
 582           nterm_sccor(-i,j)=nterm_sccor(i,j)
 583           nterm_sccor(-i,-j)=nterm_sccor(i,j)
 584           nterm_sccor(i,-j)=nterm_sccor(i,j)
 585           do k=1,nterm_sccor(i,j)
 586             read (isccor,*,end=113,err=113) kk,v1sccor(k,l,i,j)
 587      &    ,v2sccor(k,l,i,j)
 588             if (j.eq.iscprol) then
 589               if (i.eq.isccortyp(10)) then
 590               v1sccor(k,l,i,-j)=v1sccor(k,l,i,j)
 591               v2sccor(k,l,i,-j)=-v2sccor(k,l,i,j)
 592               else
 593              v1sccor(k,l,i,-j)=v1sccor(k,l,i,j)*0.5d0
 594      &                        +v2sccor(k,l,i,j)*dsqrt(0.75d0)
 595              v2sccor(k,l,i,-j)=-v2sccor(k,l,i,j)*0.5d0
 596      &                        +v1sccor(k,l,i,j)*dsqrt(0.75d0)
 597              v1sccor(k,l,-i,-j)=v1sccor(k,l,i,j)
 598              v2sccor(k,l,-i,-j)=-v2sccor(k,l,i,j)
 599              v1sccor(k,l,-i,j)=v1sccor(k,l,i,-j)
 600              v2sccor(k,l,-i,j)=-v2sccor(k,l,i,-j)
 601              endif
 602             else
 603               if (i.eq.isccortyp(10)) then
 604               v1sccor(k,l,i,-j)=v1sccor(k,l,i,j)
 605               v2sccor(k,l,i,-j)=-v2sccor(k,l,i,j)
 606               else
 607                 if (j.eq.isccortyp(10)) then
 608               v1sccor(k,l,-i,j)=v1sccor(k,l,i,j)
 609               v2sccor(k,l,-i,j)=-v2sccor(k,l,i,j)
 610                 else
 611              v1sccor(k,l,i,-j)=-v1sccor(k,l,i,j)
 612              v2sccor(k,l,i,-j)=-v2sccor(k,l,i,j)
 613              v1sccor(k,l,-i,-j)=v1sccor(k,l,i,j)
 614              v2sccor(k,l,-i,-j)=-v2sccor(k,l,i,j)
 615              v1sccor(k,l,-i,j)=v1sccor(k,l,i,-j)
 616              v2sccor(k,l,-i,j)=-v2sccor(k,l,i,-j)
 617             endif
 618              endif
 619              endif
 620             v0ijsccor=v0ijsccor+si*v1sccor(k,l,i,j)
 621             v0ijsccor1=v0ijsccor+si*v1sccor(k,l,-i,j)
 622             v0ijsccor2=v0ijsccor+si*v1sccor(k,l,i,-j)
 623             v0ijsccor3=v0ijsccor+si*v1sccor(k,l,-i,-j)
 624             si=-si
 625           enddo
 626           do k=1,nlor_sccor(i,j)
 627             read (isccor,*,end=113,err=113) kk,vlor1sccor(k,i,j),
 628      &        vlor2sccor(k,i,j),vlor3sccor(k,i,j)
 629             v0ijsccor=v0ijsccor+vlor1sccor(k,i,j)/
 630      &(1+vlor3sccor(k,i,j)**2)
 631           enddo
 632           v0sccor(l,i,j)=v0ijsccor
 633           v0sccor(l,-i,j)=v0ijsccor1
 634           v0sccor(l,i,-j)=v0ijsccor2
 635           v0sccor(l,-i,-j)=v0ijsccor3
 636         enddo
 637       enddo
 638       enddo
 639       close (isccor)
 640 #else
 641       read (isccor,*,end=113,err=113) (isccortyp(i),i=1,ntyp)
 642 c      write (iout,*) 'ntortyp',ntortyp
 643       maxinter=3
 644 cc maxinter is maximum interaction sites
 645       do l=1,maxinter
 646       do i=1,nsccortyp
 647         do j=1,nsccortyp
 648           read (isccor,*,end=113,err=113)
 649      & nterm_sccor(i,j),nlor_sccor(i,j)
 650           v0ijsccor=0.0d0
 651           si=-1.0d0
 652
 653           do k=1,nterm_sccor(i,j)
 654             read (isccor,*,end=113,err=113) kk,v1sccor(k,l,i,j)
 655      &    ,v2sccor(k,l,i,j)
 656             v0ijsccor=v0ijsccor+si*v1sccor(k,l,i,j)
 657             si=-si
 658           enddo
 659           do k=1,nlor_sccor(i,j)
 660             read (isccor,*,end=113,err=113) kk,vlor1sccor(k,i,j),
 661      &        vlor2sccor(k,i,j),vlor3sccor(k,i,j)
 662             v0ijsccor=v0ijsccor+vlor1sccor(k,i,j)/
 663      &(1+vlor3sccor(k,i,j)**2)
 664           enddo
 665           v0sccor(i,j)=v0ijsccor
 666         enddo
 667       enddo
 668       enddo
 669       close (isccor)
 670
 671 #endif
 672       if (lprint) then
 673         write (iout,'(/a/)') 'Torsional constants:'
 674         do i=1,nsccortyp
 675           do j=1,nsccortyp
 676             write (iout,*) 'ityp',i,' jtyp',j
 677             write (iout,*) 'Fourier constants'
 678             do k=1,nterm_sccor(i,j)
 679       write (iout,'(2(1pe15.5))') v1sccor(k,l,i,j),v2sccor(k,l,i,j)
 680             enddo
 681             write (iout,*) 'Lorenz constants'
 682             do k=1,nlor_sccor(i,j)
 683               write (iout,'(3(1pe15.5))')
 684      &         vlor1sccor(k,i,j),vlor2sccor(k,i,j),vlor3sccor(k,i,j)
 685             enddo
 686           enddo
 687         enddo
 688       endif
 689 C
 690 C
 691 C 9/18/99 (AL) Read coefficients of the Fourier expansion of the local
 692 C         interaction energy of the Gly, Ala, and Pro prototypes.
 693 C
 694       if (lprint) then
 695         write (iout,*)
 696         write (iout,*) "Coefficients of the cumulants"
 697       endif
 698       read (ifourier,*) nloctyp
 699       do i=1,nloctyp
 700         read (ifourier,*,end=115,err=115)
 701         read (ifourier,*,end=115,err=115) (b(ii),ii=1,13)
 702         if (lprint) then
 703         write (iout,*) 'Type',i
 704         write (iout,'(a,i2,a,f10.5)') ('b(',ii,')=',b(ii),ii=1,13)
 705         endif
 706         B1(1,i)  = b(3)
 707         B1(2,i)  = b(5)
 708 c        b1(1,i)=0.0d0
 709 c        b1(2,i)=0.0d0
 710         B1tilde(1,i) = b(3)
 711         B1tilde(2,i) =-b(5)
 712         B1tilde(1,-i) =-b(3)
 713         B1tilde(2,-i) =b(5)
 714 c        b1tilde(1,i)=0.0d0
 715 c        b1tilde(2,i)=0.0d0
 716         B2(1,i)  = b(2)
 717         B2(2,i)  = b(4)
 718 c        b2(1,i)=0.0d0
 719 c        b2(2,i)=0.0d0
 720         CC(1,1,i)= b(7)
 721         CC(2,2,i)=-b(7)
 722         CC(2,1,i)= b(9)
 723         CC(1,2,i)= b(9)
 724 c        CC(1,1,i)=0.0d0
 725 c        CC(2,2,i)=0.0d0
 726 c        CC(2,1,i)=0.0d0
 727 c        CC(1,2,i)=0.0d0
 728         Ctilde(1,1,i)=b(7)
 729         Ctilde(1,2,i)=b(9)
 730         Ctilde(2,1,i)=-b(9)
 731         Ctilde(2,2,i)=b(7)
 732 c        Ctilde(1,1,i)=0.0d0
 733 c        Ctilde(1,2,i)=0.0d0
 734 c        Ctilde(2,1,i)=0.0d0
 735 c        Ctilde(2,2,i)=0.0d0
 736         DD(1,1,i)= b(6)
 737         DD(2,2,i)=-b(6)
 738         DD(2,1,i)= b(8)
 739         DD(1,2,i)= b(8)
 740 c        DD(1,1,i)=0.0d0
 741 c        DD(2,2,i)=0.0d0
 742 c        DD(2,1,i)=0.0d0
 743 c        DD(1,2,i)=0.0d0
 744         Dtilde(1,1,i)=b(6)
 745         Dtilde(1,2,i)=b(8)
 746         Dtilde(2,1,i)=-b(8)
 747         Dtilde(2,2,i)=b(6)
 748 c        Dtilde(1,1,i)=0.0d0
 749 c        Dtilde(1,2,i)=0.0d0
 750 c        Dtilde(2,1,i)=0.0d0
 751 c        Dtilde(2,2,i)=0.0d0
 752         EE(1,1,i)= b(10)+b(11)
 753         EE(2,2,i)=-b(10)+b(11)
 754         EE(2,1,i)= b(12)-b(13)
 755         EE(1,2,i)= b(12)+b(13)
 756 c        ee(1,1,i)=1.0d0
 757 c        ee(2,2,i)=1.0d0
 758 c        ee(2,1,i)=0.0d0
 759 c        ee(1,2,i)=0.0d0
 760 c        ee(2,1,i)=ee(1,2,i)
 761       enddo
 762       if (lprint) then
 763       do i=1,nloctyp
 764         write (iout,*) 'Type',i
 765         write (iout,*) 'B1'
 766         write(iout,*) B1(1,i),B1(2,i)
 767         write (iout,*) 'B2'
 768         write(iout,*) B2(1,i),B2(2,i)
 769         write (iout,*) 'CC'
 770         do j=1,2
 771           write (iout,'(2f10.5)') CC(j,1,i),CC(j,2,i)
 772         enddo
 773         write(iout,*) 'DD'
 774         do j=1,2
 775           write (iout,'(2f10.5)') DD(j,1,i),DD(j,2,i)
 776         enddo
 777         write(iout,*) 'EE'
 778         do j=1,2
 779           write (iout,'(2f10.5)') EE(j,1,i),EE(j,2,i)
 780         enddo
 781       enddo
 782       endif
 783 C
 784 C Read electrostatic-interaction parameters
 785 C
 786       if (lprint) then
 787         write (iout,*)
 788         write (iout,'(/a)') 'Electrostatic interaction constants:'
 789         write (iout,'(1x,a,1x,a,10x,a,11x,a,11x,a,11x,a)')
 790      &            'IT','JT','APP','BPP','AEL6','AEL3'
 791       endif
 792       read (ielep,*,end=116,err=116) ((epp(i,j),j=1,2),i=1,2)
 793       read (ielep,*,end=116,err=116) ((rpp(i,j),j=1,2),i=1,2)
 794       read (ielep,*,end=116,err=116) ((elpp6(i,j),j=1,2),i=1,2)
 795       read (ielep,*,end=116,err=116) ((elpp3(i,j),j=1,2),i=1,2)
 796       close (ielep)
 797       do i=1,2
 798         do j=1,2
 799         rri=rpp(i,j)**6
 800         app (i,j)=epp(i,j)*rri*rri
 801         bpp (i,j)=-2.0D0*epp(i,j)*rri
 802         ael6(i,j)=elpp6(i,j)*4.2D0**6
 803         ael3(i,j)=elpp3(i,j)*4.2D0**3
 804         if (lprint) write(iout,'(2i3,4(1pe15.4))')i,j,app(i,j),bpp(i,j),
 805      &                    ael6(i,j),ael3(i,j)
 806         enddo
 807       enddo
 808 C
 809 C Read side-chain interaction parameters.
 810 C
 811       read (isidep,*,end=117,err=117) ipot,expon
 812       if (ipot.lt.1 .or. ipot.gt.5) then
 813         write (iout,'(2a)') 'Error while reading SC interaction',
 814      &               'potential file - unknown potential type.'
 815 #ifdef MPI
 816         call MPI_Finalize(Ierror)
 817 #endif
 818         stop
 819       endif
 820       expon2=expon/2
 821       if(me.eq.king)
 822      & write(iout,'(/3a,2i3)') 'Potential is ',potname(ipot),
 823      & ', exponents are ',expon,2*expon
 824       goto (10,20,30,30,40) ipot
 825 C----------------------- LJ potential ---------------------------------
 826    10 read (isidep,*,end=116,err=116)((eps(i,j),j=i,ntyp),i=1,ntyp),
 827      &   (sigma0(i),i=1,ntyp)
 828       if (lprint) then
 829         write (iout,'(/a/)') 'Parameters of the LJ potential:'
 830         write (iout,'(a/)') 'The epsilon array:'
 831         call printmat(ntyp,ntyp,ntyp,iout,restyp,eps)
 832         write (iout,'(/a)') 'One-body parameters:'
 833         write (iout,'(a,4x,a)') 'residue','sigma'
 834         write (iout,'(a3,6x,f10.5)') (restyp(i),sigma0(i),i=1,ntyp)
 835       endif
 836       goto 50
 837 C----------------------- LJK potential --------------------------------
 838    20 read (isidep,*,end=116,err=116)((eps(i,j),j=i,ntyp),i=1,ntyp),
 839      &  (sigma0(i),i=1,ntyp),(rr0(i),i=1,ntyp)
 840       if (lprint) then
 841         write (iout,'(/a/)') 'Parameters of the LJK potential:'
 842         write (iout,'(a/)') 'The epsilon array:'
 843         call printmat(ntyp,ntyp,ntyp,iout,restyp,eps)
 844         write (iout,'(/a)') 'One-body parameters:'
 845         write (iout,'(a,4x,2a)') 'residue','   sigma  ','    r0    '
 846         write (iout,'(a3,6x,2f10.5)') (restyp(i),sigma0(i),rr0(i),
 847      &        i=1,ntyp)
 848       endif
 849       goto 50
 850 C---------------------- GB or BP potential -----------------------------
 851    30 read (isidep,*,end=116,err=116)((eps(i,j),j=i,ntyp),i=1,ntyp),
 852      &  (sigma0(i),i=1,ntyp),(sigii(i),i=1,ntyp),(chip(i),i=1,ntyp),
 853      &  (alp(i),i=1,ntyp)
 854 C For the GB potential convert sigma'**2 into chi'
 855       if (ipot.eq.4) then
 856         do i=1,ntyp
 857           chip(i)=(chip(i)-1.0D0)/(chip(i)+1.0D0)
 858         enddo
 859       endif
 860       if (lprint) then
 861         write (iout,'(/a/)') 'Parameters of the BP potential:'
 862         write (iout,'(a/)') 'The epsilon array:'
 863         call printmat(ntyp,ntyp,ntyp,iout,restyp,eps)
 864         write (iout,'(/a)') 'One-body parameters:'
 865         write (iout,'(a,4x,4a)') 'residue','   sigma  ','s||/s_|_^2',
 866      &       '    chip  ','    alph  '
 867         write (iout,'(a3,6x,4f10.5)') (restyp(i),sigma0(i),sigii(i),
 868      &                     chip(i),alp(i),i=1,ntyp)
 869       endif
 870       goto 50
 871 C--------------------- GBV potential -----------------------------------
 872    40 read (isidep,*,end=116,err=116)((eps(i,j),j=i,ntyp),i=1,ntyp),
 873      &  (sigma0(i),i=1,ntyp),(rr0(i),i=1,ntyp),(sigii(i),i=1,ntyp),
 874      &  (chip(i),i=1,ntyp),(alp(i),i=1,ntyp)
 875       if (lprint) then
 876         write (iout,'(/a/)') 'Parameters of the GBV potential:'
 877         write (iout,'(a/)') 'The epsilon array:'
 878         call printmat(ntyp,ntyp,ntyp,iout,restyp,eps)
 879         write (iout,'(/a)') 'One-body parameters:'
 880         write (iout,'(a,4x,5a)') 'residue','   sigma  ','    r0    ',
 881      &      's||/s_|_^2','    chip  ','    alph  '
 882         write (iout,'(a3,6x,5f10.5)') (restyp(i),sigma0(i),rr0(i),
 883      &           sigii(i),chip(i),alp(i),i=1,ntyp)
 884       endif
 885    50 continue
 886       close (isidep)
 887 C-----------------------------------------------------------------------
 888 C Calculate the "working" parameters of SC interactions.
 889       do i=2,ntyp
 890         do j=1,i-1
 891           eps(i,j)=eps(j,i)
 892         enddo
 893       enddo
 894       do i=1,ntyp
 895         do j=i,ntyp
 896           sigma(i,j)=dsqrt(sigma0(i)**2+sigma0(j)**2)
 897           sigma(j,i)=sigma(i,j)
 898           rs0(i,j)=dwa16*sigma(i,j)
 899           rs0(j,i)=rs0(i,j)
 900         enddo
 901       enddo
 902       if (lprint) write (iout,'(/a/10x,7a/72(1h-))')
 903      & 'Working parameters of the SC interactions:',
 904      & '     a    ','     b    ','   augm   ','  sigma ','   r0   ',
 905      & '  chi1   ','   chi2   '
 906       do i=1,ntyp
 907         do j=i,ntyp
 908           epsij=eps(i,j)
 909           if (ipot.eq.1 .or. ipot.eq.3 .or. ipot.eq.4) then
 910             rrij=sigma(i,j)
 911           else
 912             rrij=rr0(i)+rr0(j)
 913           endif
 914           r0(i,j)=rrij
 915           r0(j,i)=rrij
 916           rrij=rrij**expon
 917           epsij=eps(i,j)
 918           sigeps=dsign(1.0D0,epsij)
 919           epsij=dabs(epsij)
 920           aa(i,j)=epsij*rrij*rrij
 921           bb(i,j)=-sigeps*epsij*rrij
 922           aa(j,i)=aa(i,j)
 923           bb(j,i)=bb(i,j)
 924           if (ipot.gt.2) then
 925             sigt1sq=sigma0(i)**2
 926             sigt2sq=sigma0(j)**2
 927             sigii1=sigii(i)
 928             sigii2=sigii(j)
 929             ratsig1=sigt2sq/sigt1sq
 930             ratsig2=1.0D0/ratsig1
 931             chi(i,j)=(sigii1-1.0D0)/(sigii1+ratsig1)
 932             if (j.gt.i) chi(j,i)=(sigii2-1.0D0)/(sigii2+ratsig2)
 933             rsum_max=dsqrt(sigii1*sigt1sq+sigii2*sigt2sq)
 934           else
 935             rsum_max=sigma(i,j)
 936           endif
 937 c         if (ipot.eq.1 .or. ipot.eq.3 .or. ipot.eq.4) then
 938             sigmaii(i,j)=rsum_max
 939             sigmaii(j,i)=rsum_max
 940 c         else
 941 c           sigmaii(i,j)=r0(i,j)
 942 c           sigmaii(j,i)=r0(i,j)
 943 c         endif
 944 cd        write (iout,*) i,j,r0(i,j),sigma(i,j),rsum_max
 945           if ((ipot.eq.2 .or. ipot.eq.5) .and. r0(i,j).gt.rsum_max) then
 946             r_augm=sigma(i,j)*(rrij-sigma(i,j))/rrij
 947             augm(i,j)=epsij*r_augm**(2*expon)
 948 c           augm(i,j)=0.5D0**(2*expon)*aa(i,j)
 949             augm(j,i)=augm(i,j)
 950           else
 951             augm(i,j)=0.0D0
 952             augm(j,i)=0.0D0
 953           endif
 954           if (lprint) then
 955             write (iout,'(2(a3,2x),3(1pe10.3),5(0pf8.3))')
 956      &      restyp(i),restyp(j),aa(i,j),bb(i,j),augm(i,j),
 957      &      sigma(i,j),r0(i,j),chi(i,j),chi(j,i)
 958           endif
 959         enddo
 960       enddo
 961 #ifdef OLDSCP
 962 C
 963 C Define the SC-p interaction constants (hard-coded; old style)
 964 C
 965       do i=1,20
 966 C "Soft" SC-p repulsion (causes helices to be too flat, but facilitates
 967 C helix formation)
 968 c       aad(i,1)=0.3D0*4.0D0**12
 969 C Following line for constants currently implemented
 970 C "Hard" SC-p repulsion (gives correct turn spacing in helices)
 971         aad(i,1)=1.5D0*4.0D0**12
 972 c       aad(i,1)=0.17D0*5.6D0**12
 973         aad(i,2)=aad(i,1)
 974 C "Soft" SC-p repulsion
 975         bad(i,1)=0.0D0
 976 C Following line for constants currently implemented
 977 c       aad(i,1)=0.3D0*4.0D0**6
 978 C "Hard" SC-p repulsion
 979         bad(i,1)=3.0D0*4.0D0**6
 980 c       bad(i,1)=-2.0D0*0.17D0*5.6D0**6
 981         bad(i,2)=bad(i,1)
 982 c       aad(i,1)=0.0D0
 983 c       aad(i,2)=0.0D0
 984 c       bad(i,1)=1228.8D0
 985 c       bad(i,2)=1228.8D0
 986       enddo
 987 #else
 988 C
 989 C 8/9/01 Read the SC-p interaction constants from file
 990 C
 991       do i=1,ntyp
 992         read (iscpp,*,end=118,err=118) (eps_scp(i,j),rscp(i,j),j=1,2)
 993       enddo
 994       do i=1,ntyp
 995         aad(i,1)=dabs(eps_scp(i,1))*rscp(i,1)**12
 996         aad(i,2)=dabs(eps_scp(i,2))*rscp(i,2)**12
 997         bad(i,1)=-2*eps_scp(i,1)*rscp(i,1)**6
 998         bad(i,2)=-2*eps_scp(i,2)*rscp(i,2)**6
 999       enddo
1000
1001       if (lprint) then
1002         write (iout,*) "Parameters of SC-p interactions:"
1003         do i=1,20
1004           write (iout,'(4f8.3,4e12.4)') eps_scp(i,1),rscp(i,1),
1005      &     eps_scp(i,2),rscp(i,2),aad(i,1),bad(i,1),aad(i,2),bad(i,2)
1006         enddo
1007       endif
1008 #endif
1009 C
1010 C Define the constants of the disulfide bridge
1011 C
1012       ebr=-5.50D0
1013 c
1014 c Old arbitrary potential - commented out.
1015 c
1016 c      dbr= 4.20D0
1017 c      fbr= 3.30D0
1018 c
1019 c Constants of the disulfide-bond potential determined based on the RHF/6-31G**
1020 c energy surface of diethyl disulfide.
1021 c A. Liwo and U. Kozlowska, 11/24/03
1022 c
1023       D0CM = 3.78d0
1024       AKCM = 15.1d0
1025       AKTH = 11.0d0
1026       AKCT = 12.0d0
1027       V1SS =-1.08d0
1028       V2SS = 7.61d0
1029       V3SS = 13.7d0
1030 c      akcm=0.0d0
1031 c      akth=0.0d0
1032 c      akct=0.0d0
1033 c      v1ss=0.0d0
1034 c      v2ss=0.0d0
1035 c      v3ss=0.0d0
1036
1037       if(me.eq.king) then
1038       write (iout,'(/a)') "Disulfide bridge parameters:"
1039       write (iout,'(a,f10.2)') 'S-S bridge energy: ',ebr
1040       write (iout,'(2(a,f10.2))') 'd0cm:',d0cm,' akcm:',akcm
1041       write (iout,'(2(a,f10.2))') 'akth:',akth,' akct:',akct
1042       write (iout,'(3(a,f10.2))') 'v1ss:',v1ss,' v2ss:',v2ss,
1043      &  ' v3ss:',v3ss
1044       endif
1045       return
1046   111 write (iout,*) "Error reading bending energy parameters."
1047       goto 999
1048   112 write (iout,*) "Error reading rotamer energy parameters."
1049       goto 999
1050   113 write (iout,*) "Error reading torsional energy parameters."
1051       goto 999
1052   114 write (iout,*) "Error reading double torsional energy parameters."
1053       goto 999
1054   115 write (iout,*)
1055      &  "Error reading cumulant (multibody energy) parameters."
1056       goto 999
1057   116 write (iout,*) "Error reading electrostatic energy parameters."
1058       goto 999
1059   117 write (iout,*) "Error reading side chain interaction parameters."
1060       goto 999
1061   118 write (iout,*) "Error reading SCp interaction parameters."
1062       goto 999
1063   119 write (iout,*) "Error reading SCCOR parameters"
1064   999 continue
1065 #ifdef MPI
1066       call MPI_Finalize(Ierror)
1067 #endif
1068       stop
1069       return
1070       end
1071
1072
1073       subroutine getenv_loc(var, val)
1074       character(*) var, val
1075
1076 #ifdef WINIFL
1077       character(2000) line
1078       external ilen
1079
1080       open (196,file='env',status='old',readonly,shared)
1081       iread=0
1082 c      write(*,*)'looking for ',var
1083 10    read(196,*,err=11,end=11)line
1084       iread=index(line,var)
1085 c      write(*,*)iread,' ',var,' ',line
1086       if (iread.eq.0) go to 10
1087 c      write(*,*)'---> ',line
1088 11    continue
1089       if(iread.eq.0) then
1090 c       write(*,*)'CHUJ'
1091        val=''
1092       else
1093        iread=iread+ilen(var)+1
1094        read (line(iread:),*,err=12,end=12) val
1095 c       write(*,*)'OK: ',var,' = ',val
1096       endif
1097       close(196)
1098       return
1099 12    val=''
1100       close(196)
1101 #elif (defined CRAY)
1102       integer lennam,lenval,ierror
1103 c
1104 c        getenv using a POSIX call, useful on the T3D
1105 c        Sept 1996, comment out error check on advice of H. Pritchard
1106 c
1107       lennam = len(var)
1108       if(lennam.le.0) stop '--error calling getenv--'
1109       call pxfgetenv(var,lennam,val,lenval,ierror)
1110 c-HP- if(ierror.ne.0) stop '--error returned by pxfgetenv--'
1111 #else
1112       call getenv(var,val)
1113 #endif
1114
1115       return
1116       end