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)
read (itorp,*,end=113,err=113) ntortyp,nterm_old
if (lprint)write (iout,*) 'ntortyp,nterm',ntortyp,nterm_old
read (itorp,*,end=113,err=113) (itortyp(i),i=1,ntyp)
+ itortyp(ntyp1)=0
do i=1,ntortyp
do j=1,ntortyp
read (itorp,'(a)')