c and Stokes' radii of the peptide group and side chains
c
#ifdef CRYST_BOND
- read (ibond,*) vbldp0,akp
+ read (ibond,*) vbldp0,vbldpdum,akp
do i=1,ntyp
nbondterm(i)=1
read (ibond,*) vbldsc0(1,i),aksc(1,i)
endif
enddo
#else
- read (ibond,*) ijunk,vbldp0,akp,rjunk
+ read (ibond,*) ijunk,vbldp0,vbldpdum,akp,rjunk
do i=1,ntyp
read (ibond,*) nbondterm(i),(vbldsc0(j,i),aksc(j,i),abond0(j,i),
& j=1,nbondterm(i))
C Read the parameters of Utheta determined from ab initio surfaces
C Kozlowska et al., J. Phys.: Condens. Matter 19 (2007) 285203
C
- write (iout,*) "tu dochodze"
+c write (iout,*) "tu dochodze"
read (ithep,*) nthetyp,ntheterm,ntheterm2,
& ntheterm3,nsingle,ndouble
nntheterm=max0(ntheterm,ntheterm2,ntheterm3)
do i=-ntyp1,-1
ithetyp(i)=-ithetyp(-i)
enddo
- write (iout,*) "tu dochodze"
+c write (iout,*) "tu dochodze"
do iblock=1,2
do i=-maxthetyp,maxthetyp
do j=-maxthetyp,maxthetyp
bpp (i,j)=-2.0D0*epp(i,j)*rri
ael6(i,j)=elpp6(i,j)*4.2D0**6
ael3(i,j)=elpp3(i,j)*4.2D0**3
+ lprint=.true.
if (lprint) write(iout,'(2i3,4(1pe15.4))')i,j,app(i,j),bpp(i,j),
& ael6(i,j),ael3(i,j)
+ lprint=.false.
enddo
enddo
C
endif
goto 50
C---------------------- GB or BP potential -----------------------------
- 30 read (isidep,*)((eps(i,j),j=i,ntyp),i=1,ntyp),
- & (sigma0(i),i=1,ntyp),(sigii(i),i=1,ntyp),(chip0(i),i=1,ntyp),
- & (alp(i),i=1,ntyp)
+ 30 do i=1,ntyp
+ read (isidep,*)(eps(i,j),j=i,ntyp)
+ enddo
+ read (isidep,*)(sigma0(i),i=1,ntyp)
+ read (isidep,*)(sigii(i),i=1,ntyp)
+ read (isidep,*)(chip(i),i=1,ntyp)
+ read (isidep,*)(alp(i),i=1,ntyp)
C For the GB potential convert sigma'**2 into chi'
if (ipot.eq.4) then
do i=1,ntyp
- chip(i)=(chip0(i)-1.0D0)/(chip0(i)+1.0D0)
+ chip(i)=(chip(i)-1.0D0)/(chip(i)+1.0D0)
enddo
endif
if (lprint) then