source/unres/src_CSA/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 c      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       write (2,*) "End reading THETA_PDB"
 288       enddo
 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             if (t1.ne.onelett(i) .or. t2.ne.onelett(j)
 498      &        .or. t3.ne.onelett(k)) then
 499               write (iout,*) "Error in double torsional parameter file",
 500      &         i,j,k,t1,t2,t3
 501 #ifdef MPI
 502               call MPI_Finalize(Ierror)
 503 #endif
 504                stop "Error in double torsional parameter file"
 505             endif
 506             read (itordp,*,end=114,err=114) ntermd_1(i,j,k),
 507      &         ntermd_2(i,j,k)
 508             read (itordp,*,end=114,err=114) (v1c(1,l,i,j,k),l=1,
 509      &         ntermd_1(i,j,k))
 510             read (itordp,*,end=114,err=114) (v1s(1,l,i,j,k),l=1,
 511      &         ntermd_1(i,j,k))
 512             read (itordp,*,end=114,err=114) (v1c(2,l,i,j,k),l=1,
 513      &         ntermd_1(i,j,k))
 514             read (itordp,*,end=114,err=114) (v1s(2,l,i,j,k),l=1,
 515      &         ntermd_1(i,j,k))
 516             read (itordp,*,end=114,err=114) ((v2c(l,m,i,j,k),
 517      &         v2c(m,l,i,j,k),v2s(l,m,i,j,k),v2s(m,l,i,j,k),
 518      &         m=1,l-1),l=1,ntermd_2(i,j,k))
 519           enddo
 520         enddo
 521       enddo
 522       if (lprint) then
 523       write (iout,*)
 524       write (iout,*) 'Constants for double torsionals'
 525       do i=1,ntortyp
 526         do j=1,ntortyp
 527           do k=1,ntortyp
 528             write (iout,*) 'ityp',i,' jtyp',j,' ktyp',k,
 529      &        ' nsingle',ntermd_1(i,j,k),' ndouble',ntermd_2(i,j,k)
 530             write (iout,*)
 531             write (iout,*) 'Single angles:'
 532             do l=1,ntermd_1(i,j,k)
 533               write (iout,'(i5,2f10.5,5x,2f10.5)') l,
 534      &           v1c(1,l,i,j,k),v1s(1,l,i,j,k),
 535      &           v1c(2,l,i,j,k),v1s(2,l,i,j,k)
 536             enddo
 537             write (iout,*)
 538             write (iout,*) 'Pairs of angles:'
 539             write (iout,'(3x,20i10)') (l,l=1,ntermd_2(i,j,k))
 540             do l=1,ntermd_2(i,j,k)
 541               write (iout,'(i5,20f10.5)')
 542      &         l,(v2c(l,m,i,j,k),m=1,ntermd_2(i,j,k))
 543             enddo
 544             write (iout,*)
 545             write (iout,'(3x,20i10)') (l,l=1,ntermd_2(i,j,k))
 546             do l=1,ntermd_2(i,j,k)
 547               write (iout,'(i5,20f10.5)')
 548      &         l,(v2s(l,m,i,j,k),m=1,ntermd_2(i,j,k))
 549             enddo
 550             write (iout,*)
 551           enddo
 552         enddo
 553       enddo
 554       endif
 555 #endif
 556 C Read of Side-chain backbone correlation parameters
 557 C Modified 11 May 2012 by Adasko
 558 CCC
 559 C
 560 C 5/21/07 (AL) Read coefficients of the backbone-local sidechain-local
 561 C         correlation energies.
 562 C
 563       read (isccor,*,end=119,err=119) nsccortyp
 564 #ifdef SCCORPDB
 565       read (isccor,*,end=119,err=119) (isccortyp(i),i=1,ntyp)
 566 C For D-aminoacid uncomment
 567 C      do i=-ntyp,-1
 568 C        isccortyp(i)=-isccortyp(-i)
 569 C      enddo
 570       iscprol=isccortyp(20)
 571 c      write (iout,*) 'ntortyp',ntortyp
 572       maxinter=3
 573 cc maxinter is maximum interaction sites
 574       do l=1,maxinter
 575       do i=1,nsccortyp
 576         do j=1,nsccortyp
 577           read (isccor,*,end=119,err=119)
 578      &nterm_sccor(i,j),nlor_sccor(i,j)
 579           v0ijsccor=0.0d0
 580           si=-1.0d0
 581 C          nterm_sccor(-i,j)=nterm_sccor(i,j)
 582 C          nterm_sccor(-i,-j)=nterm_sccor(i,j)
 583 C          nterm_sccor(i,-j)=nterm_sccor(i,j)
 584           do k=1,nterm_sccor(i,j)
 585             read (isccor,*,end=119,err=119) kk,v1sccor(k,l,i,j)
 586      &    ,v2sccor(k,l,i,j)
 587 C            if (j.eq.iscprol) then
 588 C             if (i.eq.isccortyp(10)) then
 589 C             v1sccor(k,l,i,-j)=v1sccor(k,l,i,j)
 590 C             v2sccor(k,l,i,-j)=-v2sccor(k,l,i,j)
 591 C             else
 592 C             v1sccor(k,l,i,-j)=v1sccor(k,l,i,j)*0.5d0
 593 C     &                        +v2sccor(k,l,i,j)*dsqrt(0.75d0)
 594 C             v2sccor(k,l,i,-j)=-v2sccor(k,l,i,j)*0.5d0
 595 C     &                        +v1sccor(k,l,i,j)*dsqrt(0.75d0)
 596 C             v1sccor(k,l,-i,-j)=v1sccor(k,l,i,j)
 597 C             v2sccor(k,l,-i,-j)=-v2sccor(k,l,i,j)
 598 C             v1sccor(k,l,-i,j)=v1sccor(k,l,i,-j)
 599 C             v2sccor(k,l,-i,j)=-v2sccor(k,l,i,-j)
 600 C             endif
 601 CC           else
 602 C             if (i.eq.isccortyp(10)) then
 603 C             v1sccor(k,l,i,-j)=v1sccor(k,l,i,j)
 604 C             v2sccor(k,l,i,-j)=-v2sccor(k,l,i,j)
 605 C             else
 606 C               if (j.eq.isccortyp(10)) then
 607 C             v1sccor(k,l,-i,j)=v1sccor(k,l,i,j)
 608 C             v2sccor(k,l,-i,j)=-v2sccor(k,l,i,j)
 609 C               else
 610 C             v1sccor(k,l,i,-j)=-v1sccor(k,l,i,j)
 611 C             v2sccor(k,l,i,-j)=-v2sccor(k,l,i,j)
 612 C             v1sccor(k,l,-i,-j)=v1sccor(k,l,i,j)
 613 C             v2sccor(k,l,-i,-j)=-v2sccor(k,l,i,j)
 614 C             v1sccor(k,l,-i,j)=v1sccor(k,l,i,-j)
 615 C             v2sccor(k,l,-i,j)=-v2sccor(k,l,i,-j)
 616 C                endif
 617 C               endif
 618 C            endif
 619             v0ijsccor=v0ijsccor+si*v1sccor(k,l,i,j)
 620             si=-si
 621           enddo
 622           do k=1,nlor_sccor(i,j)
 623             read (isccor,*,end=113,err=113) kk,vlor1sccor(k,i,j),
 624      &        vlor2sccor(k,i,j),vlor3sccor(k,i,j)
 625             v0ijsccor=v0ijsccor+vlor1sccor(k,i,j)/
 626      &(1+vlor3sccor(k,i,j)**2)
 627           enddo
 628           v0sccor(i,j)=v0ijsccor
 629         enddo
 630       enddo
 631       enddo
 632       close (isccor)
 633 #else
 634       read (isccor,*,end=113,err=113) (isccortyp(i),i=1,ntyp)
 635 c      write (iout,*) 'ntortyp',ntortyp
 636       maxinter=3
 637 cc maxinter is maximum interaction sites
 638       do l=1,maxinter
 639       do i=1,nsccortyp
 640         do j=1,nsccortyp
 641           read (isccor,*,end=113,err=113)
 642      & nterm_sccor(i,j),nlor_sccor(i,j)
 643           v0ijsccor=0.0d0
 644           si=-1.0d0
 645
 646           do k=1,nterm_sccor(i,j)
 647             read (isccor,*,end=113,err=113) kk,v1sccor(k,l,i,j)
 648      &    ,v2sccor(k,l,i,j)
 649             v0ijsccor=v0ijsccor+si*v1sccor(k,l,i,j)
 650             si=-si
 651           enddo
 652           do k=1,nlor_sccor(i,j)
 653             read (isccor,*,end=113,err=113) kk,vlor1sccor(k,i,j),
 654      &        vlor2sccor(k,i,j),vlor3sccor(k,i,j)
 655             v0ijsccor=v0ijsccor+vlor1sccor(k,i,j)/
 656      &(1+vlor3sccor(k,i,j)**2)
 657           enddo
 658           v0sccor(i,j)=v0ijsccor
 659         enddo
 660       enddo
 661       enddo
 662       close (isccor)
 663
 664 #endif
 665       if (lprint) then
 666        write (iout,'(/a/)') 'Torsional constants of SCCORR:'
 667 C       do i=1,20
 668 C         do j=1,20
 669 C        write (iout,'(/a/)') 'Torsional constants:'
 670         do i=1,nsccortyp
 671           do j=1,nsccortyp
 672             write (iout,*) 'ityp',i,' jtyp',j
 673 C            do k=1,nterm_sccor
 674 C             write (iout,'(2(1pe15.5))') v1sccor(k,i,j),v2sccor(k,i,j)
 675 C            write (iout,*) 'Fourier constants'
 676             do k=1,nterm_sccor(i,j)
 677       write (iout,'(2(1pe15.5))') v1sccor(k,l,i,j),v2sccor(k,l,i,j)
 678             enddo
 679             write (iout,*) 'Lorenz constants'
 680             do k=1,nlor_sccor(i,j)
 681               write (iout,'(3(1pe15.5))')
 682      &         vlor1sccor(k,i,j),vlor2sccor(k,i,j),vlor3sccor(k,i,j)
 683             enddo
 684           enddo
 685         enddo
 686       endif
 687 C
 688 C 9/18/99 (AL) Read coefficients of the Fourier expansion of the local
 689 C         interaction energy of the Gly, Ala, and Pro prototypes.
 690 C
 691       if (lprint) then
 692         write (iout,*)
 693         write (iout,*) "Coefficients of the cumulants"
 694       endif
 695       read (ifourier,*) nloctyp
 696       do i=1,nloctyp
 697         read (ifourier,*,end=115,err=115)
 698         read (ifourier,*,end=115,err=115) (b(ii),ii=1,13)
 699         if (lprint) then
 700         write (iout,*) 'Type',i
 701         write (iout,'(a,i2,a,f10.5)') ('b(',ii,')=',b(ii),ii=1,13)
 702         endif
 703         B1(1,i)  = b(3)
 704         B1(2,i)  = b(5)
 705 c        b1(1,i)=0.0d0
 706 c        b1(2,i)=0.0d0
 707         B1tilde(1,i) = b(3)
 708         B1tilde(2,i) =-b(5)
 709 c        b1tilde(1,i)=0.0d0
 710 c        b1tilde(2,i)=0.0d0
 711         B2(1,i)  = b(2)
 712         B2(2,i)  = b(4)
 713 c        b2(1,i)=0.0d0
 714 c        b2(2,i)=0.0d0
 715         CC(1,1,i)= b(7)
 716         CC(2,2,i)=-b(7)
 717         CC(2,1,i)= b(9)
 718         CC(1,2,i)= b(9)
 719 c        CC(1,1,i)=0.0d0
 720 c        CC(2,2,i)=0.0d0
 721 c        CC(2,1,i)=0.0d0
 722 c        CC(1,2,i)=0.0d0
 723         Ctilde(1,1,i)=b(7)
 724         Ctilde(1,2,i)=b(9)
 725         Ctilde(2,1,i)=-b(9)
 726         Ctilde(2,2,i)=b(7)
 727 c        Ctilde(1,1,i)=0.0d0
 728 c        Ctilde(1,2,i)=0.0d0
 729 c        Ctilde(2,1,i)=0.0d0
 730 c        Ctilde(2,2,i)=0.0d0
 731         DD(1,1,i)= b(6)
 732         DD(2,2,i)=-b(6)
 733         DD(2,1,i)= b(8)
 734         DD(1,2,i)= b(8)
 735 c        DD(1,1,i)=0.0d0
 736 c        DD(2,2,i)=0.0d0
 737 c        DD(2,1,i)=0.0d0
 738 c        DD(1,2,i)=0.0d0
 739         Dtilde(1,1,i)=b(6)
 740         Dtilde(1,2,i)=b(8)
 741         Dtilde(2,1,i)=-b(8)
 742         Dtilde(2,2,i)=b(6)
 743 c        Dtilde(1,1,i)=0.0d0
 744 c        Dtilde(1,2,i)=0.0d0
 745 c        Dtilde(2,1,i)=0.0d0
 746 c        Dtilde(2,2,i)=0.0d0
 747         EE(1,1,i)= b(10)+b(11)
 748         EE(2,2,i)=-b(10)+b(11)
 749         EE(2,1,i)= b(12)-b(13)
 750         EE(1,2,i)= b(12)+b(13)
 751 c        ee(1,1,i)=1.0d0
 752 c        ee(2,2,i)=1.0d0
 753 c        ee(2,1,i)=0.0d0
 754 c        ee(1,2,i)=0.0d0
 755 c        ee(2,1,i)=ee(1,2,i)
 756       enddo
 757       if (lprint) then
 758       do i=1,nloctyp
 759         write (iout,*) 'Type',i
 760         write (iout,*) 'B1'
 761         write(iout,*) B1(1,i),B1(2,i)
 762         write (iout,*) 'B2'
 763         write(iout,*) B2(1,i),B2(2,i)
 764         write (iout,*) 'CC'
 765         do j=1,2
 766           write (iout,'(2f10.5)') CC(j,1,i),CC(j,2,i)
 767         enddo
 768         write(iout,*) 'DD'
 769         do j=1,2
 770           write (iout,'(2f10.5)') DD(j,1,i),DD(j,2,i)
 771         enddo
 772         write(iout,*) 'EE'
 773         do j=1,2
 774           write (iout,'(2f10.5)') EE(j,1,i),EE(j,2,i)
 775         enddo
 776       enddo
 777       endif
 778 C
 779 C Read electrostatic-interaction parameters
 780 C
 781       if (lprint) then
 782         write (iout,*)
 783         write (iout,'(/a)') 'Electrostatic interaction constants:'
 784         write (iout,'(1x,a,1x,a,10x,a,11x,a,11x,a,11x,a)')
 785      &            'IT','JT','APP','BPP','AEL6','AEL3'
 786       endif
 787       read (ielep,*,end=116,err=116) ((epp(i,j),j=1,2),i=1,2)
 788       read (ielep,*,end=116,err=116) ((rpp(i,j),j=1,2),i=1,2)
 789       read (ielep,*,end=116,err=116) ((elpp6(i,j),j=1,2),i=1,2)
 790       read (ielep,*,end=116,err=116) ((elpp3(i,j),j=1,2),i=1,2)
 791       close (ielep)
 792       do i=1,2
 793         do j=1,2
 794         rri=rpp(i,j)**6
 795         app (i,j)=epp(i,j)*rri*rri
 796         bpp (i,j)=-2.0D0*epp(i,j)*rri
 797         ael6(i,j)=elpp6(i,j)*4.2D0**6
 798         ael3(i,j)=elpp3(i,j)*4.2D0**3
 799         if (lprint) write(iout,'(2i3,4(1pe15.4))')i,j,app(i,j),bpp(i,j),
 800      &                    ael6(i,j),ael3(i,j)
 801         enddo
 802       enddo
 803 C
 804 C Read side-chain interaction parameters.
 805 C
 806       read (isidep,*,end=117,err=117) ipot,expon
 807       if (ipot.lt.1 .or. ipot.gt.5) then
 808         write (iout,'(2a)') 'Error while reading SC interaction',
 809      &               'potential file - unknown potential type.'
 810 #ifdef MPI
 811         call MPI_Finalize(Ierror)
 812 #endif
 813         stop
 814       endif
 815       expon2=expon/2
 816       if(me.eq.king)
 817      & write(iout,'(/3a,2i3)') 'Potential is ',potname(ipot),
 818      & ', exponents are ',expon,2*expon
 819       goto (10,20,30,30,40) ipot
 820 C----------------------- LJ potential ---------------------------------
 821    10 read (isidep,*,end=116,err=116)((eps(i,j),j=i,ntyp),i=1,ntyp),
 822      &   (sigma0(i),i=1,ntyp)
 823       if (lprint) then
 824         write (iout,'(/a/)') 'Parameters of the LJ potential:'
 825         write (iout,'(a/)') 'The epsilon array:'
 826         call printmat(ntyp,ntyp,ntyp,iout,restyp,eps)
 827         write (iout,'(/a)') 'One-body parameters:'
 828         write (iout,'(a,4x,a)') 'residue','sigma'
 829         write (iout,'(a3,6x,f10.5)') (restyp(i),sigma0(i),i=1,ntyp)
 830       endif
 831       goto 50
 832 C----------------------- LJK potential --------------------------------
 833    20 read (isidep,*,end=116,err=116)((eps(i,j),j=i,ntyp),i=1,ntyp),
 834      &  (sigma0(i),i=1,ntyp),(rr0(i),i=1,ntyp)
 835       if (lprint) then
 836         write (iout,'(/a/)') 'Parameters of the LJK potential:'
 837         write (iout,'(a/)') 'The epsilon array:'
 838         call printmat(ntyp,ntyp,ntyp,iout,restyp,eps)
 839         write (iout,'(/a)') 'One-body parameters:'
 840         write (iout,'(a,4x,2a)') 'residue','   sigma  ','    r0    '
 841         write (iout,'(a3,6x,2f10.5)') (restyp(i),sigma0(i),rr0(i),
 842      &        i=1,ntyp)
 843       endif
 844       goto 50
 845 C---------------------- GB or BP potential -----------------------------
 846    30 read (isidep,*,end=116,err=116)((eps(i,j),j=i,ntyp),i=1,ntyp),
 847      &  (sigma0(i),i=1,ntyp),(sigii(i),i=1,ntyp),(chip(i),i=1,ntyp),
 848      &  (alp(i),i=1,ntyp)
 849 C For the GB potential convert sigma'**2 into chi'
 850       if (ipot.eq.4) then
 851         do i=1,ntyp
 852           chip(i)=(chip(i)-1.0D0)/(chip(i)+1.0D0)
 853         enddo
 854       endif
 855       if (lprint) then
 856         write (iout,'(/a/)') 'Parameters of the BP potential:'
 857         write (iout,'(a/)') 'The epsilon array:'
 858         call printmat(ntyp,ntyp,ntyp,iout,restyp,eps)
 859         write (iout,'(/a)') 'One-body parameters:'
 860         write (iout,'(a,4x,4a)') 'residue','   sigma  ','s||/s_|_^2',
 861      &       '    chip  ','    alph  '
 862         write (iout,'(a3,6x,4f10.5)') (restyp(i),sigma0(i),sigii(i),
 863      &                     chip(i),alp(i),i=1,ntyp)
 864       endif
 865       goto 50
 866 C--------------------- GBV potential -----------------------------------
 867    40 read (isidep,*,end=116,err=116)((eps(i,j),j=i,ntyp),i=1,ntyp),
 868      &  (sigma0(i),i=1,ntyp),(rr0(i),i=1,ntyp),(sigii(i),i=1,ntyp),
 869      &  (chip(i),i=1,ntyp),(alp(i),i=1,ntyp)
 870       if (lprint) then
 871         write (iout,'(/a/)') 'Parameters of the GBV potential:'
 872         write (iout,'(a/)') 'The epsilon array:'
 873         call printmat(ntyp,ntyp,ntyp,iout,restyp,eps)
 874         write (iout,'(/a)') 'One-body parameters:'
 875         write (iout,'(a,4x,5a)') 'residue','   sigma  ','    r0    ',
 876      &      's||/s_|_^2','    chip  ','    alph  '
 877         write (iout,'(a3,6x,5f10.5)') (restyp(i),sigma0(i),rr0(i),
 878      &           sigii(i),chip(i),alp(i),i=1,ntyp)
 879       endif
 880    50 continue
 881       close (isidep)
 882 C-----------------------------------------------------------------------
 883 C Calculate the "working" parameters of SC interactions.
 884       do i=2,ntyp
 885         do j=1,i-1
 886           eps(i,j)=eps(j,i)
 887         enddo
 888       enddo
 889       do i=1,ntyp
 890         do j=i,ntyp
 891           sigma(i,j)=dsqrt(sigma0(i)**2+sigma0(j)**2)
 892           sigma(j,i)=sigma(i,j)
 893           rs0(i,j)=dwa16*sigma(i,j)
 894           rs0(j,i)=rs0(i,j)
 895         enddo
 896       enddo
 897       if (lprint) write (iout,'(/a/10x,7a/72(1h-))')
 898      & 'Working parameters of the SC interactions:',
 899      & '     a    ','     b    ','   augm   ','  sigma ','   r0   ',
 900      & '  chi1   ','   chi2   '
 901       do i=1,ntyp
 902         do j=i,ntyp
 903           epsij=eps(i,j)
 904           if (ipot.eq.1 .or. ipot.eq.3 .or. ipot.eq.4) then
 905             rrij=sigma(i,j)
 906           else
 907             rrij=rr0(i)+rr0(j)
 908           endif
 909           r0(i,j)=rrij
 910           r0(j,i)=rrij
 911           rrij=rrij**expon
 912           epsij=eps(i,j)
 913           sigeps=dsign(1.0D0,epsij)
 914           epsij=dabs(epsij)
 915           aa(i,j)=epsij*rrij*rrij
 916           bb(i,j)=-sigeps*epsij*rrij
 917           aa(j,i)=aa(i,j)
 918           bb(j,i)=bb(i,j)
 919           if (ipot.gt.2) then
 920             sigt1sq=sigma0(i)**2
 921             sigt2sq=sigma0(j)**2
 922             sigii1=sigii(i)
 923             sigii2=sigii(j)
 924             ratsig1=sigt2sq/sigt1sq
 925             ratsig2=1.0D0/ratsig1
 926             chi(i,j)=(sigii1-1.0D0)/(sigii1+ratsig1)
 927             if (j.gt.i) chi(j,i)=(sigii2-1.0D0)/(sigii2+ratsig2)
 928             rsum_max=dsqrt(sigii1*sigt1sq+sigii2*sigt2sq)
 929           else
 930             rsum_max=sigma(i,j)
 931           endif
 932 c         if (ipot.eq.1 .or. ipot.eq.3 .or. ipot.eq.4) then
 933             sigmaii(i,j)=rsum_max
 934             sigmaii(j,i)=rsum_max
 935 c         else
 936 c           sigmaii(i,j)=r0(i,j)
 937 c           sigmaii(j,i)=r0(i,j)
 938 c         endif
 939 cd        write (iout,*) i,j,r0(i,j),sigma(i,j),rsum_max
 940           if ((ipot.eq.2 .or. ipot.eq.5) .and. r0(i,j).gt.rsum_max) then
 941             r_augm=sigma(i,j)*(rrij-sigma(i,j))/rrij
 942             augm(i,j)=epsij*r_augm**(2*expon)
 943 c           augm(i,j)=0.5D0**(2*expon)*aa(i,j)
 944             augm(j,i)=augm(i,j)
 945           else
 946             augm(i,j)=0.0D0
 947             augm(j,i)=0.0D0
 948           endif
 949           if (lprint) then
 950             write (iout,'(2(a3,2x),3(1pe10.3),5(0pf8.3))')
 951      &      restyp(i),restyp(j),aa(i,j),bb(i,j),augm(i,j),
 952      &      sigma(i,j),r0(i,j),chi(i,j),chi(j,i)
 953           endif
 954         enddo
 955       enddo
 956 #ifdef OLDSCP
 957 C
 958 C Define the SC-p interaction constants (hard-coded; old style)
 959 C
 960       do i=1,20
 961 C "Soft" SC-p repulsion (causes helices to be too flat, but facilitates
 962 C helix formation)
 963 c       aad(i,1)=0.3D0*4.0D0**12
 964 C Following line for constants currently implemented
 965 C "Hard" SC-p repulsion (gives correct turn spacing in helices)
 966         aad(i,1)=1.5D0*4.0D0**12
 967 c       aad(i,1)=0.17D0*5.6D0**12
 968         aad(i,2)=aad(i,1)
 969 C "Soft" SC-p repulsion
 970         bad(i,1)=0.0D0
 971 C Following line for constants currently implemented
 972 c       aad(i,1)=0.3D0*4.0D0**6
 973 C "Hard" SC-p repulsion
 974         bad(i,1)=3.0D0*4.0D0**6
 975 c       bad(i,1)=-2.0D0*0.17D0*5.6D0**6
 976         bad(i,2)=bad(i,1)
 977 c       aad(i,1)=0.0D0
 978 c       aad(i,2)=0.0D0
 979 c       bad(i,1)=1228.8D0
 980 c       bad(i,2)=1228.8D0
 981       enddo
 982 #else
 983 C
 984 C 8/9/01 Read the SC-p interaction constants from file
 985 C
 986       do i=1,ntyp
 987         read (iscpp,*,end=118,err=118) (eps_scp(i,j),rscp(i,j),j=1,2)
 988       enddo
 989       do i=1,ntyp
 990         aad(i,1)=dabs(eps_scp(i,1))*rscp(i,1)**12
 991         aad(i,2)=dabs(eps_scp(i,2))*rscp(i,2)**12
 992         bad(i,1)=-2*eps_scp(i,1)*rscp(i,1)**6
 993         bad(i,2)=-2*eps_scp(i,2)*rscp(i,2)**6
 994       enddo
 995
 996       if (lprint) then
 997         write (iout,*) "Parameters of SC-p interactions:"
 998         do i=1,20
 999           write (iout,'(4f8.3,4e12.4)') eps_scp(i,1),rscp(i,1),
1000      &     eps_scp(i,2),rscp(i,2),aad(i,1),bad(i,1),aad(i,2),bad(i,2)
1001         enddo
1002       endif
1003 #endif
1004 C
1005 C Define the constants of the disulfide bridge
1006 C
1007       ebr=-5.50D0
1008 c
1009 c Old arbitrary potential - commented out.
1010 c
1011 c      dbr= 4.20D0
1012 c      fbr= 3.30D0
1013 c
1014 c Constants of the disulfide-bond potential determined based on the RHF/6-31G**
1015 c energy surface of diethyl disulfide.
1016 c A. Liwo and U. Kozlowska, 11/24/03
1017 c
1018       D0CM = 3.78d0
1019       AKCM = 15.1d0
1020       AKTH = 11.0d0
1021       AKCT = 12.0d0
1022       V1SS =-1.08d0
1023       V2SS = 7.61d0
1024       V3SS = 13.7d0
1025 c      akcm=0.0d0
1026 c      akth=0.0d0
1027 c      akct=0.0d0
1028 c      v1ss=0.0d0
1029 c      v2ss=0.0d0
1030 c      v3ss=0.0d0
1031
1032       if(me.eq.king) then
1033       write (iout,'(/a)') "Disulfide bridge parameters:"
1034       write (iout,'(a,f10.2)') 'S-S bridge energy: ',ebr
1035       write (iout,'(2(a,f10.2))') 'd0cm:',d0cm,' akcm:',akcm
1036       write (iout,'(2(a,f10.2))') 'akth:',akth,' akct:',akct
1037       write (iout,'(3(a,f10.2))') 'v1ss:',v1ss,' v2ss:',v2ss,
1038      &  ' v3ss:',v3ss
1039       endif
1040       return
1041   111 write (iout,*) "Error reading bending energy parameters."
1042       goto 999
1043   112 write (iout,*) "Error reading rotamer energy parameters."
1044       goto 999
1045   113 write (iout,*) "Error reading torsional energy parameters."
1046       goto 999
1047   114 write (iout,*) "Error reading double torsional energy parameters."
1048       goto 999
1049   115 write (iout,*)
1050      &  "Error reading cumulant (multibody energy) parameters."
1051       goto 999
1052   116 write (iout,*) "Error reading electrostatic energy parameters."
1053       goto 999
1054   117 write (iout,*) "Error reading side chain interaction parameters."
1055       goto 999
1056   118 write (iout,*) "Error reading SCp interaction parameters."
1057       goto 999
1058   119 write (iout,*) "Error reading SCCOR parameters"
1059   999 continue
1060 #ifdef MPI
1061       call MPI_Finalize(Ierror)
1062 #endif
1063       stop
1064       return
1065       end
1066
1067
1068       subroutine getenv_loc(var, val)
1069       character(*) var, val
1070
1071 #ifdef WINIFL
1072       character(2000) line
1073       external ilen
1074
1075       open (196,file='env',status='old',readonly,shared)
1076       iread=0
1077 c      write(*,*)'looking for ',var
1078 10    read(196,*,err=11,end=11)line
1079       iread=index(line,var)
1080 c      write(*,*)iread,' ',var,' ',line
1081       if (iread.eq.0) go to 10
1082 c      write(*,*)'---> ',line
1083 11    continue
1084       if(iread.eq.0) then
1085 c       write(*,*)'CHUJ'
1086        val=''
1087       else
1088        iread=iread+ilen(var)+1
1089        read (line(iread:),*,err=12,end=12) val
1090 c       write(*,*)'OK: ',var,' = ',val
1091       endif
1092       close(196)
1093       return
1094 12    val=''
1095       close(196)
1096 #elif (defined CRAY)
1097       integer lennam,lenval,ierror
1098 c
1099 c        getenv using a POSIX call, useful on the T3D
1100 c        Sept 1996, comment out error check on advice of H. Pritchard
1101 c
1102       lennam = len(var)
1103       if(lennam.le.0) stop '--error calling getenv--'
1104       call pxfgetenv(var,lennam,val,lenval,ierror)
1105 c-HP- if(ierror.ne.0) stop '--error returned by pxfgetenv--'
1106 #else
1107       call getenv(var,val)
1108 #endif
1109
1110       return
1111       end