enddo
call flush(iout)
endif
- write (2,*) "Start reading THETA_PDB",ithep_pdb
+c write (2,*) "Start reading THETA_PDB",ithep_pdb
do i=1,ntyp
c write (2,*) 'i=',i
read (ithep_pdb,*,err=111,end=111)
gthet(j,i)=gthet(j,-i)
enddo
enddo
- write (2,*) "End reading THETA_PDB"
+c write (2,*) "End reading THETA_PDB"
close (ithep_pdb)
#endif
close(ithep)
C Read the parameters of the probability distribution/energy expression
C of the side chains.
C
- write (2,*) "Start reading ROTAM_PDB"
+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"
+c write (2,*) "End reading ROTAM_PDB"
#endif
close(irotam)
do i=-ntyp,-1
itortyp(i)=-itortyp(-i)
enddo
- write (iout,*) 'ntortyp',ntortyp
+c write (iout,*) 'ntortyp',ntortyp
do i=0,ntortyp-1
do j=-ntortyp+1,ntortyp-1
read (itorp,*,end=113,err=113) nterm(i,j,iblock),
write (iout,*) 'Type',i
write (iout,'(a,i2,a,f10.5)') ('b(',ii,')=',b(ii,i),ii=1,13)
endif
-c B1(1,i) = b(3)
-c B1(2,i) = b(5)
-c B1(1,-i) = b(3)
-c B1(2,-i) = -b(5)
+ b(3,-i)= b(3,i)
+ b(5,-i)=-b(5,i)
+ b(4,-i)=-b(4,i)
+ b(2,-i)= b(2,i)
+ B1(1,i) = b(3,i)
+ B1(2,i) = b(5,i)
+ B1(1,-i) = b(3,i)
+ B1(2,-i) = -b(5,i)
c b1(1,i)=0.0d0
c b1(2,i)=0.0d0
-c B1tilde(1,i) = b(3)
-c B1tilde(2,i) =-b(5)
-c B1tilde(1,-i) =-b(3)
-c B1tilde(2,-i) =b(5)
+ B1tilde(1,i) = b(3,i)
+ B1tilde(2,i) =-b(5,i)
+ B1tilde(1,-i) =-b(3,i)
+ B1tilde(2,-i) =b(5,i)
c b1tilde(1,i)=0.0d0
c b1tilde(2,i)=0.0d0
-c B2(1,i) = b(2)
-c B2(2,i) = b(4)
-c B2(1,-i) =b(2)
-c B2(2,-i) =-b(4)
-
+ B2(1,i) = b(2,i)
+ B2(2,i) = b(4,i)
+ B2(1,-i) =b(2,i)
+ B2(2,-i) =-b(4,i)
c b2(1,i)=0.0d0
c b2(2,i)=0.0d0
CC(1,1,i)= b(7,i)
EEold(2,2,-i)=-b(10,i)+b(11,i)
EEold(2,1,-i)=-b(12,i)+b(13,i)
EEold(1,2,-i)=-b(12,i)-b(13,i)
- write(iout,*) "TU DOCHODZE"
- print *,"JESTEM"
c ee(1,1,i)=1.0d0
c ee(2,2,i)=1.0d0
c ee(2,1,i)=0.0d0
C epslip(i,j)=epslip(i,j)+0.05d0
C enddo
enddo
- write(iout,*) epslip(1,1),"OK?"
+c write(iout,*) epslip(1,1),"OK?"
C For the GB potential convert sigma'**2 into chi'
if (ipot.eq.4) then
do i=1,ntyp