-1 3.800 2.900 41.7 0.000 43.0 14.33 2.5 ! peptide group
+1 3.800 41.7 0.000 43.0 14.33 2.5 ! peptide group
1 1.396 243.1 0.000 59.0 19.67 5.0 ! Cys
2 2.103 71.3 0.850 2.500 128.0 0.033 88.0 29.33 6.2 ! Met
1 2.997 124.6 0.000 104.0 34.67 6.8 ! Phe
--- /dev/null
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--- /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 1 1 0 0
+ 0 0 ** Gly-D-Pro-reg
+ 0 0 ** Gly-D-Ala-reg
+ 6 0 ************ G-G
+ 1 4.03053E-03 0.0
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+ 3 2.70952E-01 0.0
+ 4 -7.20927E-02 0.0
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+ 6 -6.34294E-03 0.0
+ 6 0 ************ G-A
+ 1 1.27465E-02 -1.01763E-01
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+ 4 -1.02631E-01 1.46337E-01
+ 5 6.63161E-03 8.86275E-03
+ 6 -6.81049E-03 8.71641E-03
+10 0 ************ G-P
+ 1 -1.14953E+00 1.29720E+00
+ 2 -1.08859E-03 -1.20321E-02
+ 3 4.04229E-01 2.92750E-01
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+ 8 1.46743E-02 -3.26658E-03
+ 9 -1.33460E-02 3.01470E-02
+ 0 -1.11258E-02 -3.15723E-02
+ 0 0 ****** Ala-D-Pro
+ 0 0 ****** Ala-D-Ala
+ 6 0 ************ A-G
+ 1 5.14830E-03 9.48478E-02
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+ 6 0 ************ A-A
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+10 0 ************ A-P
+ 1 1.97348E+00 3.61809E+00
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+ 9 2.15879E-02 1.85528E-02
+ 0 -8.56980E-03 3.92482E-02
+ 0 0 ** Pro-D-Por
+ 0 0 ** Pro-D-Ala
+10 0 ************ P-G
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+10 0 ************ P-A
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+10 0 ************ P-P
+ 1 4.23219E+00 1.42318E+00
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+ 0 -6.08829E-02 -6.71426E-02
+ 0 0 ** Gly-D-Pro-reg
+ 0 0 ** Gly-D-Ala-reg
+ 6 0 ************ G-G
+ 1 4.03053E-03 0.0
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+
!d & xmedi,ymedi,zmedi,xj,yj,zj
if (energy_dec) then
- write (iout,'(a6,2i5,0pf7.3,2i5,2e11.3)') &
- 'evdw1',i,j,evdwij,&
- iteli,itelj,aaa,evdw1
+! write (iout,'(a6,2i5,0pf7.3,2i5,2e11.3)') &
+! 'evdw1',i,j,evdwij,&
+! iteli,itelj,aaa,evdw1
+ write (iout,'(a6,2i5,0pf7.3)') 'evdw1',i,j,evdwij
write (iout,'(a6,2i5,0pf7.3)') 'ees',i,j,eesij
endif
!
endif
evdwij=e1+e2
evdw2=evdw2+evdwij
- if (energy_dec) write (iout,'(a6,2i5,0pf7.3,2i3,3e11.3)') &
- 'evdw2',i,j,evdwij,iteli,itypj,fac,aad(itypj,iteli),&
- bad(itypj,iteli)
+! if (energy_dec) write (iout,'(a6,2i5,0pf7.3,2i3,3e11.3)') &
+! 'evdw2',i,j,evdwij,iteli,itypj,fac,aad(itypj,iteli),&
+ if (energy_dec) write (iout,'(a6,2i5,0pf7.3)') &
+ 'evdw2',i,j,evdwij
!
! Calculate contributions to the gradient in the virtual-bond and SC vectors.
!
"estr1",i,gnmr1(vbld(i),-1.0d0,distchainmax)
else
diff = vbld(i)-vbldp0
- if (energy_dec) write (iout,*) &
+ if (energy_dec) write (iout,'(a7,i5,4f7.3)') &
"estr bb",i,vbld(i),vbldp0,diff,AKP*diff*diff
estr=estr+diff*diff
do j=1,3
etheta=0.0D0
do i=ithet_start,ithet_end
if (itype(i-1).eq.ntyp1) cycle
+ if (itype(i-2).eq.ntyp1.or.itype(i).eq.ntyp1) cycle
if (iabs(itype(i+1)).eq.20) iblock=2
if (iabs(itype(i+1)).ne.20) iblock=1
dethetai=0.0d0
coskt(k)=dcos(k*theti2)
sinkt(k)=dsin(k*theti2)
enddo
- if (i.gt.3 .and. itype(i-2).ne.ntyp1) then
+ if (i.gt.3 .and. itype(max0(i-3,1)).ne.ntyp1) then
#ifdef OSF
phii=phi(i)
if (phii.ne.phii) phii=150.0
enddo
else
phii=0.0d0
- ityp1=nthetyp+1
+ ityp1=ithetyp(itype(i-2))
do k=1,nsingle
cosph1(k)=0.0d0
sinph1(k)=0.0d0
enddo
endif
- if (i.lt.nres .and. itype(i).ne.ntyp1) then
+ if (i.lt.nres .and. itype(i+1).ne.ntyp1) then
#ifdef OSF
phii1=phi(i+1)
if (phii1.ne.phii1) phii1=150.0
enddo
else
phii1=0.0d0
- ityp3=nthetyp+1
+ ityp3=ithetyp(itype(i))
do k=1,nsingle
cosph2(k)=0.0d0
sinph2(k)=0.0d0
phii1*rad2deg,ethetai
! lprn1=.false.
etheta=etheta+ethetai
+ if (energy_dec) write (iout,'(a6,i5,0pf7.3)') &
+ 'ebend',i,ethetai
if (i.gt.3) gloc(i-3,icg)=gloc(i-3,icg)+wang*dephii
if (i.lt.nres) gloc(i-2,icg)=gloc(i-2,icg)+wang*dephii1
gloc(nphi+i-2,icg)=wang*dethetai
gloci=gloci+j*(v2ij*cosphi-v1ij*sinphi)
enddo
endif
- if (energy_dec) write (iout,'(a6,i5,0pf7.3)')
+ if (energy_dec) write (iout,'(a6,i5,0pf7.3)') &
'etor',i,etors_ii
if (lprn) &
write (iout,'(2(a3,2x,i3,2x),2i3,6f8.3/26x,6f8.3/)') &
! include 'COMMON.IOUNITS'
! include 'COMMON.FFIELD'
! include 'COMMON.TORCNSTR'
- real(kind=8) :: etors_d
+ real(kind=8) :: etors_d,etors_d_ii
logical :: lprn
!el local variables
integer :: i,j,k,l,itori,itori1,itori2,iblock
etors_d=0.0D0
! write(iout,*) "a tu??"
do i=iphid_start,iphid_end
+ etors_d_ii=0.0D0
if (itype(i-2).eq.ntyp1 .or. itype(i-1).eq.ntyp1 &
.or. itype(i).eq.ntyp1 .or. itype(i+1).eq.ntyp1) cycle
itori=itortyp(itype(i-2))
sinphi2=dsin(j*phii1)
etors_d=etors_d+v1cij*cosphi1+v1sij*sinphi1+ &
v2cij*cosphi2+v2sij*sinphi2
+ if (energy_dec) etors_d_ii=etors_d_ii+ &
+ v1cij*cosphi1+v1sij*sinphi1+v2cij*cosphi2+v2sij*sinphi2
gloci1=gloci1+j*(v1sij*cosphi1-v1cij*sinphi1)
gloci2=gloci2+j*(v2sij*cosphi2-v2cij*sinphi2)
enddo
sinphi1m2=dsin(l*phii-(k-l)*phii1)
etors_d=etors_d+v1cdij*cosphi1p2+v2cdij*cosphi1m2+ &
v1sdij*sinphi1p2+v2sdij*sinphi1m2
+ if (energy_dec) etors_d_ii=etors_d_ii+ &
+ v1cdij*cosphi1p2+v2cdij*cosphi1m2+ &
+ v1sdij*sinphi1p2+v2sdij*sinphi1m2
gloci1=gloci1+l*(v1sdij*cosphi1p2+v2sdij*cosphi1m2 &
-v1cdij*sinphi1p2-v2cdij*sinphi1m2)
gloci2=gloci2+(k-l)*(v1sdij*cosphi1p2-v2sdij*cosphi1m2 &
-v1cdij*sinphi1p2+v2cdij*sinphi1m2)
enddo
enddo
+ if (energy_dec) write (iout,'(a6,i5,0pf7.3)') &
+ 'etor_d',i,etors_d_ii
gloc(i-3,icg)=gloc(i-3,icg)+wtor_d*gloci1
gloc(i-2,icg)=gloc(i-2,icg)+wtor_d*gloci2
enddo
! write (iout,*) "EBACK_SC_COR",i,nterm_sccor(isccori,isccori1)
phii=phi(i)
do intertyp=1,3 !intertyp
+ esccor_ii=0.0D0
!c Added 09 May 2012 (Adasko)
!c Intertyp means interaction type of backbone mainchain correlation:
! 1 = SC...Ca...Ca...Ca
v2ij=v2sccor(j,intertyp,isccori,isccori1)
cosphi=dcos(j*tauangle(intertyp,i))
sinphi=dsin(j*tauangle(intertyp,i))
+ if (energy_dec) esccor_ii=esccor_ii+v1ij*cosphi+v2ij*sinphi
esccor=esccor+v1ij*cosphi+v2ij*sinphi
gloci=gloci+j*(v2ij*cosphi-v1ij*sinphi)
enddo
+ if (energy_dec) write (iout,'(a6,i5,i2,0pf7.3)') &
+ 'esccor',i,intertyp,esccor_ii
! write (iout,*) "EBACK_SC_COR",i,v1ij*cosphi+v2ij*sinphi,intertyp
gloc_sc(intertyp,i-3,icg)=gloc_sc(intertyp,i-3,icg)+wsccor*gloci
if (lprn) &
projects / unres4.git / commitdiff