key = wname(i)(:ilen(wname(i)))
call reada(controlcard,key(:ilen(key)),ww(i),1.0d0)
enddo
-
+ call reada(controlcard,"D0CM",d0cm,3.78d0)
+ call reada(controlcard,"AKCM",akcm,15.1d0)
+ call reada(controlcard,"AKTH",akth,11.0d0)
+ call reada(controlcard,"AKCT",akct,12.0d0)
+ call reada(controlcard,"V1SS",v1ss,-1.08d0)
+ call reada(controlcard,"V2SS",v2ss,7.61d0)
+ call reada(controlcard,"V3SS",v3ss,13.7d0)
+ call reada(controlcard,"EBR",ebr,-5.50D0)
+c dyn_ss=(index(controlcard,'DYN_SS').gt.0)
write (iout,*) "iparm",iparm," myparm",myparm
-c If reading not own parameters, skip assignment
+c do i=1,maxres
+c dyn_ss_mask(i)=.false.
+c enddo
+ do i=1,maxres-1
+ do j=i+1,maxres
+ dyn_ssbond_ij(i,j)=1.0d300
+ enddo
+ enddo
+ call reada(controlcard,"HT",Ht,0.0D0)
+c if(me.eq.king.or..not.out1file) then
+c print *,'indpdb=',indpdb,' pdbref=',pdbref
+c endif
+c If reading not own parameters, skip assignment
+cc write(iout,*) "KURWA", ww(15)
if (iparm.eq.myparm .or. .not.separate_parset) then
c
wsccor=ww(19)
endif
+cc write(iout,*) "KURWA", wstrain,akcm,akth,wsc,dyn_ss
call card_concat(controlcard,.false.)
enddo
enddo
C
-C Define the SC-p interaction constants
-C
+C Define the SC-p interaction constants and SS bond potentials
+C
+ if (dyn_ss) then
+ ss_depth=ebr/wsc-0.25*eps(1,1)
+ Ht=Ht/wsc-0.25*eps(1,1)
+ akcm=akcm*wstrain/wsc
+ akth=akth*wstrain/wsc
+ akct=akct*wstrain/wsc
+ v1ss=v1ss*wstrain/wsc
+ v2ss=v2ss*wstrain/wsc
+ v3ss=v3ss*wstrain/wsc
+ else
+ ss_depth=ebr/wstrain-0.25*eps(1,1)*wsc/wstrain
+ endif
+ write (iout,*) "Parameters of the SS-bond potential:"
+ write (iout,*) "D0CM",d0cm," AKCM",akcm," AKTH",akth,
+ & " AKCT",akct
+ write (iout,*) "V1SS",v1ss," V2SS",v2ss," V3SS",v3ss
+ write (iout,*) "EBR",ebr," SS_DEPTH",ss_depth
+ write (iout,*)" HT",Ht
+
#ifdef OLDSCP
do i=1,20
C "Soft" SC-p repulsion (causes helices to be too flat, but facilitates
C
C Define the constants of the disulfide bridge
C
- ebr=-5.50D0
+c ebr=-5.50D0
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
- if (lprint) 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 (lprint) 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
end