+ if (shield_mode.gt.0) then
+ pi=4.0D0*datan(1.0D0)
+!C VSolvSphere the volume of solving sphere
+ 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
+ VSolvSphere=4.0/3.0*pi*(4.50d0)**3
+ VSolvSphere_div=VSolvSphere-4.0/3.0*pi*(4.50/2.0)**3
+ write (iout,*) VSolvSphere,VSolvSphere_div
+!C long axis of side chain
+ do i=1,ntyp
+ long_r_sidechain(i)=vbldsc0(1,i)
+! if (scelemode.eq.0) then
+ short_r_sidechain(i)=sigma(i,i)/sqrt(2.0)
+ if (short_r_sidechain(i).eq.0.0) short_r_sidechain(i)=0.2
+! else
+! short_r_sidechain(i)=sigma(i,i)
+! endif
+ write(iout,*) "parame for long and short axis",i,vbldsc0(1,i),&
+ sigma0(i)
+ enddo
+ buff_shield=1.0d0
+ endif
+