- 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
+C set the variables used for shielding effect
+C write (iout,*) "SHIELD MODE",shield_mode
+C if (shield_mode.gt.0) then
+C VSolvSphere the volume of solving sphere
+C print *,pi,"pi"
+C rpp(1,1) is the energy r0 for peptide group contact and will be used for it
+C there will be no distinction between proline peptide group and normal peptide
+C group in case of shielding parameters
+C VSolvSphere=4.0/3.0*pi*rpp(1,1)**3
+C VSolvSphere_div=VSolvSphere-4.0/3.0*pi*(rpp(1,1)/2.0)**3
+C write (iout,*) VSolvSphere,VSolvSphere_div
+C long axis of side chain
+C do i=1,ntyp
+C long_r_sidechain(i)=vbldsc0(1,i)
+C short_r_sidechain(i)=sigma0(i)
+C enddo
+C lets set the buffor value
+C buff_shield=1.0d0
+C endif