include "COMMON.ENERGIES"
include "COMMON.SPLITELE"
include "COMMON.SBRIDGE"
+ include "COMMON.SHIELD"
character*800 controlcard
integer i,j,k,ii,n_ene_found
integer ind,itype1,itype2,itypf,itypsc,itypp
character*16 ucase
character*16 key
external ucase
-
+ double precision pi
call card_concat(controlcard,.true.)
call readi(controlcard,"N_ENE",n_ene,max_ene)
if (n_ene.gt.max_ene) then
write (iout,*) "with_dihed_constr ",with_dihed_constr
with_theta_constr = index(controlcard,"WITH_THETA_CONSTR").gt.0
write (iout,*) "with_theta_constr ",with_theta_constr
+ call readi(controlcard,'SHIELD',shield_mode,0)
+C if(me.eq.king .or. .not. out1file .and. fg_rank.eq.0) then
+ write(iout,*) "shield_mode",shield_mode
+C endif
+ call readi(controlcard,'TORMODE',tor_mode,0)
+C if(me.eq.king .or. .not. out1file .and. fg_rank.eq.0) then
+ write(iout,*) "torsional and valence angle mode",tor_mode
+ 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
+C do i=1,ntyp
+C long_r_sidechain(i)=vbldsc0(1,i)
+C short_r_sidechain(i)=sigma0(i)
+C enddo
+ buff_shield=1.0d0
+ endif
+
call readi(controlcard,'CONSTR_DIST',constr_dist,0)
dyn_ss=index(controlcard,"DYN_SS").gt.0
return