C
C Calculate the virtual-bond-angle energy.
C
- call ebend(ebe)
+ call ebend(ebe,ethetacnstr)
C
C Calculate the SC local energy.
C
energia(17)=estr
energia(19)=edihcnstr
energia(21)=esccor
+ energia(24)=ethetacnstr
c write (iout,*) "ETOTAL_SHORT before SUM_ENERGY"
call flush(iout)
call sum_energy(energia,.true.)
call int_bounds(ndih_constr,idihconstr_start,idihconstr_end)
endif
if (ntheta_constr.eq.0) then
- idihconstr_start=1
- idihconstr_end=0
+ ithetaconstr_start=1
+ ithetaconstr_end=0
else
call int_bounds
& (ntheta_constr,ithetaconstr_start,ithetaconstr_end)
endif
+C print *,ntheta_constr,ithetaconstr_start,ithetaconstr_end
c nsumgrad=(nres-nnt)*(nres-nnt+1)/2
c nlen=nres-nnt+1
nsumgrad=(nres-nnt)*(nres-nnt+1)/2