include 'COMMON.SCCOR'
include 'COMMON.SCROT'
include 'COMMON.FREE'
+ include 'COMMON.SHIELD'
+ include 'COMMON.CONTROL'
character*1 t1,t2,t3
character*1 onelett(4) /"G","A","P","D"/
character*1 toronelet(-2:2) /"p","a","G","A","P"/
whpb=ww(15)
wstrain=ww(15)
wliptran=ww(22)
+ wshield=ww(25)
endif
call card_concat(controlcard,.false.)
read (isidep,*)(alp(i),i=1,ntyp)
do i=1,ntyp
read (isidep,*)(epslip(i,j),j=i,ntyp)
-C print *,"WARNING!!"
+C write(iout,*) "WARNING!!",i,ntyp
+ write(iout,*) "epslip", i, (epslip(i,j),j=i,ntyp)
C do j=1,ntyp
C epslip(i,j)=epslip(i,j)+0.05d0
C enddo
write (iout,'(3(a,f10.2))') 'v1ss:',v1ss,' v2ss:',v2ss,
& ' v3ss:',v3ss
C endif
+ if (shield_mode.gt.0) then
+ pi=3.141592d0
+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
+ VSolvSphere=4.0/3.0*pi*rpp(1,1)**3
+ VSolvSphere_div=VSolvSphere-4.0/3.0*pi*(rpp(1,1)/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)
+ short_r_sidechain(i)=sigma0(i)
+ enddo
+ buff_shield=1.0d0
+ endif
return
end