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