#else
read (ibond,*) junk,vbldp0,akp,rjunk,mp,ip,pstok
do i=1,ntyp
+ print *,i
read (ibond,*) nbondterm(i),(vbldsc0(j,i),aksc(j,i),abond0(j,i),
& j=1,nbondterm(i)),msc(i),isc(i),restok(i)
dsc(i) = vbldsc0(1,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)
B1tilde(2,i) =-b(5)
B1tilde(1,-i) =-b(3)
B1tilde(2,-i) =b(5)
-c b1tilde(1,i)=0.0d0
-c b1tilde(2,i)=0.0d0
+ b1tilde(1,i)=0.0d0
+ b1tilde(2,i)=0.0d0
B2(1,i) = b(2)
B2(2,i) = b(4)
B2(1,-i) =b(2)
& ', exponents are ',expon,2*expon
goto (10,20,30,30,40) ipot
C----------------------- LJ potential ---------------------------------
- 10 read (isidep,*,end=116,err=116)((eps(i,j),j=i,ntyp),i=1,ntyp),
+ 10 read (isidep,*,end=117,err=117)((eps(i,j),j=i,ntyp),i=1,ntyp),
& (sigma0(i),i=1,ntyp)
if (lprint) then
write (iout,'(/a/)') 'Parameters of the LJ potential:'
endif
goto 50
C----------------------- LJK potential --------------------------------
- 20 read (isidep,*,end=116,err=116)((eps(i,j),j=i,ntyp),i=1,ntyp),
+ 20 read (isidep,*,end=117,err=117)((eps(i,j),j=i,ntyp),i=1,ntyp),
& (sigma0(i),i=1,ntyp),(rr0(i),i=1,ntyp)
if (lprint) then
write (iout,'(/a/)') 'Parameters of the LJK potential:'
goto 50
C---------------------- GB or BP potential -----------------------------
30 do i=1,ntyp
- read (isidep,*,end=116,err=116)(eps(i,j),j=i,ntyp)
+ read (isidep,*,end=117,err=117)(eps(i,j),j=i,ntyp)
enddo
- read (isidep,*,end=116,err=116)(sigma0(i),i=1,ntyp)
- read (isidep,*,end=116,err=116)(sigii(i),i=1,ntyp)
- read (isidep,*,end=116,err=116)(chip(i),i=1,ntyp)
- read (isidep,*,end=116,err=116)(alp(i),i=1,ntyp)
+ read (isidep,*,end=117,err=117)(sigma0(i),i=1,ntyp)
+ read (isidep,*,end=117,err=117)(sigii(i),i=1,ntyp)
+ read (isidep,*,end=117,err=117)(chip(i),i=1,ntyp)
+ read (isidep,*,end=117,err=117)(alp(i),i=1,ntyp)
C For the GB potential convert sigma'**2 into chi'
if (ipot.eq.4) then
do i=1,ntyp
endif
goto 50
C--------------------- GBV potential -----------------------------------
- 40 read (isidep,*,end=116,err=116)((eps(i,j),j=i,ntyp),i=1,ntyp),
+ 40 read (isidep,*,end=117,err=117)((eps(i,j),j=i,ntyp),i=1,ntyp),
& (sigma0(i),i=1,ntyp),(rr0(i),i=1,ntyp),(sigii(i),i=1,ntyp),
& (chip(i),i=1,ntyp),(alp(i),i=1,ntyp)
if (lprint) then
C
C Define the constants of the disulfide bridge
C
- ebr=-5.50D0
+C ebr=-12.00D0
c
c Old arbitrary potential - commented out.
c
c energy surface of diethyl disulfide.
c A. Liwo and U. Kozlowska, 11/24/03
c
- D0CM = 3.78d0
- AKCM = 15.1d0
- AKTH = 11.0d0
- AKCT = 12.0d0
- V1SS =-1.08d0
- V2SS = 7.61d0
- V3SS = 13.7d0
+C D0CM = 3.78d0
+C AKCM = 15.1d0
+C AKTH = 11.0d0
+C AKCT = 12.0d0
+C V1SS =-1.08d0
+C V2SS = 7.61d0
+C V3SS = 13.7d0
c akcm=0.0d0
c akth=0.0d0
c akct=0.0d0
c v2ss=0.0d0
c v3ss=0.0d0
- if(me.eq.king) then
- write (iout,'(/a)') "Disulfide bridge parameters:"
- write (iout,'(a,f10.2)') 'S-S bridge energy: ',ebr
- write (iout,'(2(a,f10.2))') 'd0cm:',d0cm,' akcm:',akcm
- write (iout,'(2(a,f10.2))') 'akth:',akth,' akct:',akct
- write (iout,'(3(a,f10.2))') 'v1ss:',v1ss,' v2ss:',v2ss,
- & ' v3ss:',v3ss
- endif
+C if(me.eq.king) then
+C write (iout,'(/a)') "Disulfide bridge parameters:"
+C write (iout,'(a,f10.2)') 'S-S bridge energy: ',ebr
+C write (iout,'(2(a,f10.2))') 'd0cm:',d0cm,' akcm:',akcm
+C write (iout,'(2(a,f10.2))') 'akth:',akth,' akct:',akct
+C write (iout,'(3(a,f10.2))') 'v1ss:',v1ss,' v2ss:',v2ss,
+C & ' v3ss:',v3ss
+C endif
return
111 write (iout,*) "Error reading bending energy parameters."
goto 999