--- /dev/null
+3 *** Parameters derived by integrating MP2/6-31G** local energy surfaces ***
+1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 2
+6 0 ** Gly-D-Pro-reg
+ 1 -1.02141E+00 -1.21787E+00
+ 2 2.66194E-03 1.01052E-02
+ 3 1.41880E-02 -1.29145E-02
+ 4 -5.54912E-02 -1.54449E-02
+ 5 2.72669E-02 4.68748E-02
+ 6 7.92569E-03 -3.12502E-02
+6 0 ** Gly-D-Ala-reg
+ 1 9.97046E-02 2.66476E-01
+ 2 -1.69687E-02 -4.91316E-02
+ 3 2.50219E-01 -6.24989E-02
+ 4 -1.52445E-01 -1.24202E-01
+ 5 -9.21242E-03 -9.52846E-04
+ 6 6.34622E-03 -4.58307E-03
+6 0 ** Gly-Gly-reg
+ 1 5.82776E-02 8.29421E-03
+ 2 1.17968E-02 -6.32277E-03
+ 3 3.64005E-01 1.64751E-02
+ 4 -1.43911E-01 5.05281E-04
+ 5 -5.30277E-02 -7.79971E-04
+ 6 1.94629E-02 2.41670E-03
+6 0 ** Gly-L-Ala-reg
+ 1 5.77599E-02 -2.82304E-01
+ 2 -2.09639E-02 4.90595E-02
+ 3 2.50483E-01 6.50655E-02
+ 4 -1.48647E-01 1.30048E-01
+ 5 -5.22649E-03 -1.28325E-03
+ 6 6.35252E-03 5.08303E-03
+6 0 ** Gly-L-Pro-reg
+ 1 -1.01829E+00 1.21991E+00
+ 2 -4.01792E-03 -8.94259E-03
+ 3 1.87908E-02 5.17077E-03
+ 4 -5.12543E-02 2.52599E-02
+ 5 1.49226E-02 -4.89988E-02
+ 6 1.82458E-02 2.04167E-02
+6 0 ** L-Ala-D-Pro-reg
+ 1 -3.67336E+00 1.98471E+00
+ 2 -6.26727E-01 -8.14864E-02
+ 3 2.43704E-02 -1.02431E+00
+ 4 3.16312E-01 1.87132E-01
+ 5 2.66420E-01 1.43927E-01
+ 6 -2.65977E-01 5.94169E-02
+6 0 ** L-Ala-D-Ala-reg
+ 1 -7.75462E-01 4.16758E-01
+ 2 2.23510E-02 6.78839E-02
+ 3 2.54868E-01 -8.31567E-02
+ 4 -7.10523E-02 -1.74577E-01
+ 5 3.33282E-02 3.98392E-02
+ 6 1.56054E-04 -1.41661E-02
+6 0 ** L-Ala-Gly-reg
+ 1 -9.76097E-03 1.88109E-01
+ 2 -1.36284E-01 9.92319E-02
+ 3 3.47693E-01 -1.60254E-02
+ 4 -8.42223E-02 -1.02985E-01
+ 5 3.92826E-02 -5.47651E-02
+ 6 -3.83473E-02 -1.30001E-02
+6 0 ** L-Ala-L-Ala-reg
+ 1 9.50994E-01 6.90587E-02
+ 2 1.58320E-01 1.90589E-02
+ 3 2.46886E-01 7.70903E-02
+ 4 -1.29593E-01 -1.47222E-02
+ 5 -8.62477E-03 -9.61802E-03
+ 6 -1.25931E-02 -2.91656E-03
+6 0 ** L-Ala-L-Pro-reg
+ 1 2.58989E+00 3.26816E+00
+ 2 6.06044E-01 -1.39461E-01
+ 3 8.98937E-01 -4.87358E-01
+ 4 3.52383E-01 -4.97235E-02
+ 5 -1.10668E-01 -2.92203E-01
+ 6 9.38381E-02 -2.66500E-01
+6 0 ** L-Pro-D-Pro-reg
+ 1 -3.40143E+00 -3.68917E+00
+ 2 -1.79356E+00 1.27378E+00
+ 3 1.52538E+00 1.51128E-01
+ 4 -1.16399E-01 -9.80625E-01
+ 5 -5.43709E-01 4.32254E-01
+ 6 3.39955E-01 1.28204E-01
+6 0 ** L-Pro-D-Ala-reg
+ 1 -7.91570E-01 1.00745E+00
+ 2 2.89816E-03 -1.42421E-01
+ 3 2.00092E-01 -1.46860E-01
+ 4 4.75906E-02 1.23842E-01
+ 5 -2.88990E-02 -2.23460E-02
+ 6 8.92327E-03 -2.80002E-02
+6 0 ** L-Pro-Gly-reg
+ 1 1.35119E-01 2.20125E-01
+ 2 -8.73225E-02 2.41431E-01
+ 3 2.39583E-01 -2.67706E-02
+ 4 -3.16666E-03 -3.10330E-02
+ 5 1.70093E-02 4.40414E-02
+ 6 2.96664E-02 -3.12498E-02
+6 0 ** L-Pro-L-Ala-reg
+ 1 1.16715E+00 -4.62972E-01
+ 2 1.24597E-02 -9.78932E-02
+ 3 2.45124E-01 7.06736E-02
+ 4 1.39492E-01 -8.17669E-02
+ 5 1.79985E-02 -5.08437E-02
+ 6 1.77828E-02 -5.16668E-03
+6 0 ** L-Pro-L-Pro-reg
+ 1 4.18257E+00 -2.68786E+00
+ 2 2.08368E+00 -5.31464E-01
+ 3 8.87399E-01 -1.16362E+00
+ 4 5.86771E-01 -7.55998E-01
+ 5 2.05355E-01 -6.41354E-01
+ 6 1.89130E-02 -3.44351E-01
+6 0 ** Gly-D-Pro-pir
+ 1 -9.88019E-01 -1.24293E+00
+ 2 1.06829E-03 1.15125E-02
+ 3 1.51330E-02 -1.27370E-02
+ 4 -5.26614E-02 -1.97750E-02
+ 5 1.90733E-02 4.80206E-02
+ 6 1.23388E-02 -2.84168E-02
+6 0 ** Gly-D-Ala-pir
+ 1 -1.19355E-01 3.21472E-01
+ 2 -3.40228E-02 -1.22702E-02
+ 3 -5.22500E-02 -4.87023E-02
+ 4 -4.89546E-02 -9.95207E-02
+ 5 -1.26543E-02 -3.90280E-03
+ 6 8.00385E-03 -7.66649E-03
+6 0 ** Gly-Gly-pir
+ 1 -2.72873E-01 1.92514E-02
+ 2 1.59482E-02 -1.54377E-03
+ 3 5.12966E-02 5.44649E-04
+ 4 -1.43233E-02 7.93858E-04
+ 5 -7.68502E-03 2.96807E-04
+ 6 4.13498E-03 -2.50017E-04
+6 0 ** Gly-L-Ala-pir
+ 1 -1.62300E-01 -3.00444E-01
+ 2 -3.27052E-02 1.25090E-02
+ 3 -5.16865E-02 4.65583E-02
+ 4 -4.21919E-02 1.01036E-01
+ 5 -1.25003E-02 1.63615E-03
+ 6 8.47480E-03 7.49981E-03
+6 0 ** Gly-L-Pro-pir
+ 1 -9.84436E-01 1.24474E+00
+ 2 -5.89634E-03 -9.85506E-03
+ 3 1.96052E-02 4.36965E-03
+ 4 -4.77928E-02 2.99507E-02
+ 5 5.92052E-03 -4.98289E-02
+ 6 2.29989E-02 1.65834E-02
+6 0 ** L-Ala-D-Pro-pir
+ 1 -3.75503E+00 1.67380E+00
+ 2 -4.25199E-01 -1.88312E-01
+ 3 2.04193E-01 -8.44985E-01
+ 4 1.54369E-01 3.25624E-01
+ 5 1.35303E-01 7.96724E-02
+ 6 -2.05630E-01 -8.90834E-02
+6 0 ** L-Ala-D-Ala-pir
+ 1 -1.09092E+00 -2.51392E-01
+ 2 9.04271E-02 1.42502E-01
+ 3 -4.22013E-02 -3.69531E-02
+ 4 8.48879E-02 -1.03202E-01
+ 5 -2.11960E-02 1.97613E-03
+ 6 2.39711E-02 -6.83329E-03
+6 0 ** L-Ala-Gly-pir
+ 1 -2.08211E-01 -7.62821E-01
+ 2 -1.01123E-01 3.10682E-02
+ 3 7.14650E-02 1.80649E-02
+ 4 -8.01895E-04 -3.54351E-02
+ 5 3.05095E-04 -1.70834E-02
+ 6 -5.67702E-03 -2.50185E-04
+6 0 ** L-Ala-L-Ala-pir
+ 1 8.87244E-01 -6.38717E-01
+ 2 1.42558E-01 -3.62356E-02
+ 3 -4.35686E-02 6.24873E-02
+ 4 -1.44298E-01 6.97149E-02
+ 5 -2.79019E-02 2.25419E-02
+ 6 -6.79818E-03 1.90833E-02
+6 0 ** L-Ala-L-Pro-pir
+ 1 2.69694E+00 3.15289E+00
+ 2 6.21240E-01 -1.25854E-01
+ 3 8.05212E-01 -5.51040E-01
+ 4 3.58705E-01 -1.25213E-01
+ 5 -1.26829E-01 -2.38332E-01
+ 6 1.44938E-02 -2.65417E-01
+6 0 ** L-Pro-D-Pro-pir
+ 1 -3.36624E+00 3.05377E+00
+ 2 -1.25072E+00 -1.08327E+00
+ 3 1.13263E+00 2.74805E-01
+ 4 -3.43766E-01 5.48177E-01
+ 5 -1.29748E-01 -4.77420E-01
+ 6 2.21219E-01 1.85239E-01
+6 0 ** L-Pro-D-Ala-pir
+ 1 -2.38982E+00 7.41152E-01
+ 2 5.43079E-01 -6.49673E-01
+ 3 -1.73766E-02 2.69034E-01
+ 4 -4.40563E-02 -8.43637E-02
+ 5 4.46222E-02 1.72590E-02
+ 6 -1.90972E-02 6.25085E-03
+6 0 ** L-Pro-Gly-pir
+ 1 -6.26939E-01 -8.78194E-01
+ 2 -6.42376E-02 2.04796E-01
+ 3 1.14011E-01 -2.86647E-02
+ 4 -5.64764E-02 -4.48897E-02
+ 5 6.57227E-03 4.07107E-02
+ 6 1.54402E-02 -1.70000E-02
+6 0 ** L-Pro-L-Ala-pir
+ 1 1.23984E+00 -2.13462E+00
+ 2 -3.76464E-01 -7.10454E-01
+ 3 -2.55890E-01 3.00065E-02
+ 4 -3.83607E-02 7.23851E-02
+ 5 3.77551E-02 2.35303E-02
+ 6 1.40983E-02 -1.62500E-02
+6 0 ** L-Pro-L-Pro-pir
+ 1 3.81625E+00 2.40868E+00
+ 2 1.73689E+00 1.25513E-01
+ 3 7.67722E-01 6.96303E-01
+ 4 5.64661E-01 2.80053E-01
+ 5 3.44489E-01 2.10649E-01
+ 6 2.07140E-01 1.29593E-02
C of the virtual-bond valence angles theta
C
do i=1,ntyp
- read (ithep,*,err=111,end=111) a0thet(i),(athet(j,i),j=1,2),
- & (bthet(j,i),j=1,2)
+ read (ithep,*,err=111,end=111) a0thet(i),(athet(j,i,1,1),j=1,2),
+ & (bthet(j,i,1,1),j=1,2)
read (ithep,*,err=111,end=111) (polthet(j,i),j=0,3)
read (ithep,*,err=111,end=111) (gthet(j,i),j=1,3)
read (ithep,*,err=111,end=111) theta0(i),sig0(i),sigc0(i)
sigc0(i)=sigc0(i)**2
enddo
+ do i=1,ntyp
+ athet(1,i,1,-1)=athet(1,i,1,1)
+ athet(2,i,1,-1)=athet(2,i,1,1)
+ bthet(1,i,1,-1)=-bthet(1,i,1,1)
+ bthet(2,i,1,-1)=-bthet(2,i,1,1)
+ athet(1,i,-1,1)=-athet(1,i,1,1)
+ athet(2,i,-1,1)=-athet(2,i,1,1)
+ bthet(1,i,-1,1)=bthet(1,i,1,1)
+ bthet(2,i,-1,1)=bthet(2,i,1,1)
+ enddo
+ do i=-ntyp,-1
+ a0thet(i)=a0thet(-i)
+ athet(1,i,-1,-1)=athet(1,-i,1,1)
+ athet(2,i,-1,-1)=-athet(2,-i,1,1)
+ bthet(1,i,-1,-1)=bthet(1,-i,1,1)
+ bthet(2,i,-1,-1)=-bthet(2,-i,1,1)
+ athet(1,i,-1,1)=athet(1,-i,1,1)
+ athet(2,i,-1,1)=-athet(2,-i,1,1)
+ bthet(1,i,-1,1)=-bthet(1,-i,1,1)
+ bthet(2,i,-1,1)=bthet(2,-i,1,1)
+ athet(1,i,1,-1)=-athet(1,-i,1,1)
+ athet(2,i,1,-1)=athet(2,-i,1,1)
+ bthet(1,i,1,-1)=bthet(1,-i,1,1)
+ bthet(2,i,1,-1)=-bthet(2,-i,1,1)
+ theta0(i)=theta0(-i)
+ sig0(i)=sig0(-i)
+ sigc0(i)=sigc0(-i)
+ do j=0,3
+ polthet(j,i)=polthet(j,-i)
+ enddo
+ do j=1,3
+ gthet(j,i)=gthet(j,-i)
+ enddo
+ enddo
close (ithep)
if (lprint) then
if (.not.LaTeX) then
& ' B1 ',' B2 '
do i=1,ntyp
write(iout,'(a3,i4,2x,5(1pe14.5))') restyp(i),i,
- & a0thet(i),(athet(j,i),j=1,2),(bthet(j,i),j=1,2)
+ & a0thet(i),(athet(j,i,1,1),j=1,2),(bthet(j,i,1,1),j=1,2)
enddo
write (iout,'(/a/9x,5a/79(1h-))')
& 'Parameters of the expression for sigma(theta_c):',
& ' b1*10^1 ',' b2*10^1 '
do i=1,ntyp
write(iout,'(a3,1h&,2x,5(f8.3,1h&))') restyp(i),
- & a0thet(i),(100*athet(j,i),j=1,2),(10*bthet(j,i),j=1,2)
+ & a0thet(i),(100*athet(j,i,1,1),j=1,2),
+ $ (10*bthet(j,i,1,1),j=1,2)
enddo
write (iout,'(/a/9x,5a/79(1h-))')
& 'Parameters of the expression for sigma(theta_c):',
bsc(1,i)=0.0D0
read(irotam,*,end=112,err=112)(censc(k,1,i),k=1,3),
& ((blower(k,l,1),l=1,k),k=1,3)
+ censc(1,1,-i)=censc(1,1,i)
+ censc(2,1,-i)=censc(2,1,i)
+ censc(3,1,-i)=-censc(3,1,i)
+
do j=2,nlob(i)
read (irotam,*,end=112,err=112) bsc(j,i)
read (irotam,*,end=112,err=112) (censc(k,j,i),k=1,3),
& ((blower(k,l,j),l=1,k),k=1,3)
+ censc(1,j,-i)=censc(1,j,i)
+ censc(2,j,-i)=censc(2,j,i)
+ censc(3,j,-i)=-censc(3,j,i)
+C BSC is amplitude of Gaussian
enddo
do j=1,nlob(i)
do k=1,3
enddo
gaussc(k,l,j,i)=akl
gaussc(l,k,j,i)=akl
+ if (((k.eq.3).and.(l.ne.3))
+ & .or.((l.eq.3).and.(k.ne.3))) then
+ gaussc(k,l,j,-i)=-akl
+ gaussc(l,k,j,-i)=-akl
+ else
+ gaussc(k,l,j,-i)=akl
+ gaussc(l,k,j,-i)=akl
+ endif
enddo
enddo
enddo
C
read (itorp,*,end=113,err=113) ntortyp
read (itorp,*,end=113,err=113) (itortyp(i),i=1,ntyp)
+ do iblock=1,2
+ do i=-ntyp,-1
+ itortyp(i)=-itortyp(-i)
+ enddo
c write (iout,*) 'ntortyp',ntortyp
- do i=1,ntortyp
- do j=1,ntortyp
- read (itorp,*,end=113,err=113) nterm(i,j),nlor(i,j)
+ do i=0,ntortyp-1
+ do j=-ntortyp,ntortyp
+ read (itorp,*,end=113,err=113) nterm(i,j,iblock),
+ nlor(i,j,iblock)
+ nterm(-i,-j,iblock)=nterm(i,j,iblock)
+ & nlor(i,j,iblock)
v0ij=0.0d0
si=-1.0d0
- do k=1,nterm(i,j)
- read (itorp,*,end=113,err=113) kk,v1(k,i,j),v2(k,i,j)
- v0ij=v0ij+si*v1(k,i,j)
+ do k=1,nterm(i,j,iblock)
+ read (itorp,*,end=113,err=113) kk,v1(k,i,j,iblock),
+ & v2(k,i,j,iblock)
+ v1(k,-i,-j,iblock)=v1(k,i,j,iblock)
+ v2(k,-i,-j,iblock)=-v2(k,i,j,iblock)
+ v0ij=v0ij+si*v1(k,i,j,iblock)
si=-si
+c write(iout,*) i,j,k,iblock,nterm(i,j,iblock)
+c write(iout,*) v1(k,-i,-j,iblock),v1(k,i,j,iblock),
+c &v2(k,-i,-j,iblock),v2(k,i,j,iblock)
enddo
- do k=1,nlor(i,j)
+ do k=1,nlor(i,j,iblock)
read (itorp,*,end=113,err=113) kk,vlor1(k,i,j),
& vlor2(k,i,j),vlor3(k,i,j)
v0ij=v0ij+vlor1(k,i,j)/(1+vlor3(k,i,j)**2)
enddo
- v0(i,j)=v0ij
+ v0(i,j,iblock)=v0ij
+ v0(-i,-j,iblock)=v0ij
enddo
enddo
+ enddo
close (itorp)
if (lprint) then
write (iout,'(/a/)') 'Torsional constants:'
endif
read (itordp,*,end=114,err=114) ntermd_1(i,j,k,iblock),
& ntermd_2(i,j,k,iblock)
+ ntermd_1(-i,-j,-k,iblock)=ntermd_1(i,j,k,iblock)
+ ntermd_2(-i,-j,-k,iblock)=ntermd_2(i,j,k,iblock)
read (itordp,*,end=114,err=114) (v1c(1,l,i,j,k,iblock),l=1,
& ntermd_1(i,j,k,iblock))
read (itordp,*,end=114,err=114) (v1s(1,l,i,j,k,iblock),l=1,
read (itordp,*,end=114,err=114) (v1s(2,l,i,j,k,iblock),l=1,
& ntermd_1(i,j,k,iblock))
C Matrix of D parameters for one dimesional foureir series
- do l=1, ntermd_1(i,j,k,iblock)
+ do l=1,ntermd_1(i,j,k,iblock)
v1c(1,l,-i,-j,-k,iblock)=v1c(1,l,i,j,k,iblock)
v1s(1,l,-i,-j,-k,iblock)=-v1s(1,l,i,j,k,iblock)
v1c(2,l,-i,-j,-k,iblock)=v1c(2,l,i,j,k,iblock)
v1s(2,l,-i,-j,-k,iblock)=-v1s(2,l,i,j,k,iblock)
+c write(iout,*) "whcodze" ,
+c & v1s(2,l,-i,-j,-k,iblock),v1s(2,l,i,j,k,iblock)
enddo
read (itordp,*,end=114,err=114) ((v2c(l,m,i,j,k,iblock),
& v2c(m,l,i,j,k,iblock),v2s(l,m,i,j,k,iblock),
enddo!j
enddo!i
enddo!iblock
-cc if (lprint) then
+ if (lprint) then
write (iout,*)
write (iout,*) 'Constants for double torsionals'
+ do iblock=1,2
do i=1,ntortyp
do j=-ntortyp,ntortyp
do k=-ntortyp,ntortyp
enddo
enddo
enddo
-cc endif
+ enddo
+ endif
#endif
C
C 5/21/07 (AL) Read coefficients of the backbone-local sidechain-local
endif
B1(1,i) = b(3)
B1(2,i) = b(5)
+ B1(1,-i) = b(3)
+ B1(2,-i) = -b(5)
c b1(1,i)=0.0d0
c b1(2,i)=0.0d0
B1tilde(1,i) = b(3)
- B1tilde(2,i) =-b(5)
+ B1tilde(2,i) =-b(5)
+ B1tilde(1,-i) =-b(3)
+ B1tilde(2,-i) =b(5)
c b1tilde(1,i)=0.0d0
c b1tilde(2,i)=0.0d0
B2(1,i) = b(2)
B2(2,i) = b(4)
+ B2(1,-i) =b(2)
+ B2(2,-i) =-b(4)
+
c b2(1,i)=0.0d0
c b2(2,i)=0.0d0
CC(1,1,i)= b(7)
CC(2,2,i)=-b(7)
CC(2,1,i)= b(9)
CC(1,2,i)= b(9)
+ CC(1,1,-i)= b(7)
+ CC(2,2,-i)=-b(7)
+ CC(2,1,-i)=-b(9)
+ CC(1,2,-i)=-b(9)
c CC(1,1,i)=0.0d0
c CC(2,2,i)=0.0d0
c CC(2,1,i)=0.0d0
Ctilde(1,2,i)=b(9)
Ctilde(2,1,i)=-b(9)
Ctilde(2,2,i)=b(7)
+ Ctilde(1,1,-i)=b(7)
+ Ctilde(1,2,-i)=-b(9)
+ Ctilde(2,1,-i)=b(9)
+ Ctilde(2,2,-i)=b(7)
c Ctilde(1,1,i)=0.0d0
c Ctilde(1,2,i)=0.0d0
c Ctilde(2,1,i)=0.0d0
DD(2,2,i)=-b(6)
DD(2,1,i)= b(8)
DD(1,2,i)= b(8)
+ DD(1,1,-i)= b(6)
+ DD(2,2,-i)=-b(6)
+ DD(2,1,-i)=-b(8)
+ DD(1,2,-i)=-b(8)
c DD(1,1,i)=0.0d0
c DD(2,2,i)=0.0d0
c DD(2,1,i)=0.0d0
Dtilde(1,2,i)=b(8)
Dtilde(2,1,i)=-b(8)
Dtilde(2,2,i)=b(6)
+ Dtilde(1,1,-i)=b(6)
+ Dtilde(1,2,-i)=-b(8)
+ Dtilde(2,1,-i)=b(8)
+ Dtilde(2,2,-i)=b(6)
c Dtilde(1,1,i)=0.0d0
c Dtilde(1,2,i)=0.0d0
c Dtilde(2,1,i)=0.0d0
EE(2,2,i)=-b(10)+b(11)
EE(2,1,i)= b(12)-b(13)
EE(1,2,i)= b(12)+b(13)
+ EE(1,1,-i)= b(10)+b(11)
+ EE(2,2,-i)=-b(10)+b(11)
+ EE(2,1,-i)=-b(12)+b(13)
+ EE(1,2,-i)=-b(12)-b(13)
c ee(1,1,i)=1.0d0
c ee(2,2,i)=1.0d0
c ee(2,1,i)=0.0d0