c and Stokes' radii of the peptide group and side chains
c
#ifdef CRYST_BOND
- read (ibond,*) vbldp0,akp,mp,ip,pstok
+ read (ibond,*) vbldp0,vbldpdum,akp,mp,ip,pstok
do i=1,ntyp
nbondterm(i)=1
read (ibond,*) vbldsc0(1,i),aksc(1,i),msc(i),isc(i),restok(i)
endif
enddo
#else
- read (ibond,*) junk,vbldp0,akp,rjunk,mp,ip,pstok
+ read (ibond,*) junk,vbldp0,vbldpdum,akp,rjunk,mp,ip,pstok
do i=1,ntyp
read (ibond,*) nbondterm(i),(vbldsc0(j,i),aksc(j,i),abond0(j,i),
& j=1,nbondterm(i)),msc(i),isc(i),restok(i)
enddo
call flush(iout)
endif
- write (2,*) "Start reading THETA_PDB"
+ write (2,*) "Start reading THETA_PDB",ithep_pdb
do i=1,ntyp
- read (ithep,*,err=111,end=111) a0thet(i),(athet(j,i,1,1),j=1,2),
+c write (2,*) 'i=',i
+ read (ithep_pdb,*,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)
+ read (ithep_pdb,*,err=111,end=111) (polthet(j,i),j=0,3)
+ read (ithep_pdb,*,err=111,end=111) (gthet(j,i),j=1,3)
+ read (ithep_pdb,*,err=111,end=111) theta0(i),sig0(i),sigc0(i)
sigc0(i)=sigc0(i)**2
enddo
do i=1,ntyp
C Read the parameters of the probability distribution/energy expression
C of the side chains.
C
+ write (2,*) "Start reading ROTAM_PDB"
do i=1,ntyp
read (irotam_pdb,'(3x,i3,f8.3)',end=112,err=112) nlob(i),dsc(i)
if (i.eq.10) then
endif
enddo
close (irotam_pdb)
+ write (2,*) "End reading ROTAM_PDB"
#endif
close(irotam)
write (iout,*) "Coefficients of the cumulants"
endif
read (ifourier,*) nloctyp
+
do i=0,nloctyp-1
read (ifourier,*,end=115,err=115)
read (ifourier,*,end=115,err=115) (b(ii),ii=1,13)
+#ifdef NEWCORR
+ read (ifourier,*,end=115,err=115) (bnew1(ii,1,i),ii=1,3)
+ read (ifourier,*,end=115,err=115) (bnew2(ii,1,i),ii=1,3)
+ read (ifourier,*,end=115,err=115) (bnew1(ii,2,i),ii=1,1)
+ read (ifourier,*,end=115,err=115) (bnew2(ii,2,i),ii=1,1)
+ read (ifourier,*,end=115,err=115) (eenew(ii,i),ii=1,1)
+#endif
if (lprint) then
write (iout,*) 'Type',i
write (iout,'(a,i2,a,f10.5)') ('b(',ii,')=',b(ii),ii=1,13)
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) = b(3)
+c B1(2,i) = b(5)
+c B1(1,-i) = b(3)
+c 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(1,-i) =-b(3)
- B1tilde(2,-i) =b(5)
+c B1tilde(1,i) = b(3)
+c B1tilde(2,i) =-b(5)
+c B1tilde(1,-i) =-b(3)
+c 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) = b(2)
+c B2(2,i) = b(4)
+c B2(1,-i) =b(2)
+c B2(2,-i) =-b(4)
c b2(1,i)=0.0d0
c b2(2,i)=0.0d0
c Dtilde(1,2,i)=0.0d0
c Dtilde(2,1,i)=0.0d0
c Dtilde(2,2,i)=0.0d0
- 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)
- 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)
-
+ EEold(1,1,i)= b(10)+b(11)
+ EEold(2,2,i)=-b(10)+b(11)
+ EEold(2,1,i)= b(12)-b(13)
+ EEold(1,2,i)= b(12)+b(13)
+ EEold(1,1,-i)= b(10)+b(11)
+ EEold(2,2,-i)=-b(10)+b(11)
+ EEold(2,1,-i)=-b(12)+b(13)
+ EEold(1,2,-i)=-b(12)-b(13)
+ write(iout,*) "TU DOCHODZE"
c ee(1,1,i)=1.0d0
c ee(2,2,i)=1.0d0
c ee(2,1,i)=0.0d0
c ee(1,2,i)=0.0d0
c ee(2,1,i)=ee(1,2,i)
enddo
+c lprint=.true.
if (lprint) then
do i=1,nloctyp
write (iout,*) 'Type',i
enddo
write(iout,*) 'EE'
do j=1,2
- write (iout,'(2f10.5)') EE(j,1,i),EE(j,2,i)
+ write (iout,'(2f10.5)') EEold(j,1,i),EEold(j,2,i)
enddo
enddo
endif
+c lprint=.false.
C
C Read electrostatic-interaction parameters