etot=wsc*(evdw+fact(6)*evdw_t)+wscp*evdw2+welec*fact(1)*ees
& +wvdwpp*evdw1
& +wang*ebe+wtor*fact(1)*etors+wscloc*escloc
- & +wstrain*ehpb+nss*ebr+wcorr*fact(3)*ecorr+wcorr5*fact(4)*ecorr5
+ & +wstrain*ehpb+wcorr*fact(3)*ecorr+wcorr5*fact(4)*ecorr5
& +wcorr6*fact(5)*ecorr6+wturn4*fact(3)*eello_turn4
& +wturn3*fact(2)*eello_turn3+wturn6*fact(5)*eturn6
& +wel_loc*fact(2)*eel_loc+edihcnstr+wtor_d*fact(2)*etors_d
etot=wsc*(evdw+fact(6)*evdw_t)+wscp*evdw2
& +welec*fact(1)*(ees+evdw1)
& +wang*ebe+wtor*fact(1)*etors+wscloc*escloc
- & +wstrain*ehpb+nss*ebr+wcorr*fact(3)*ecorr+wcorr5*fact(4)*ecorr5
+ & +wstrain*ehpb+wcorr*fact(3)*ecorr+wcorr5*fact(4)*ecorr5
& +wcorr6*fact(5)*ecorr6+wturn4*fact(3)*eello_turn4
& +wturn3*fact(2)*eello_turn3+wturn6*fact(5)*eturn6
& +wel_loc*fact(2)*eel_loc+edihcnstr+wtor_d*fact(2)*etors_d
IF (dyn_ss_mask(i).and.dyn_ss_mask(j)) THEN
call dyn_ssbond_ene(i,j,evdwij)
evdw=evdw+evdwij
- write (iout,'(a6,2i5,0pf7.3,a3)')
- & 'evdw',i,j,evdwij,' ss'
+C write (iout,'(a6,2i5,0pf7.3,a3,2f10.3)')
+C & 'evdw',i,j,evdwij,' ss',evdw,evdw_t
C triple bond artifac removal
do k=j+1,iend(i,iint)
C search over all next residues
C call the energy function that removes the artifical triple disulfide
C bond the soubroutine is located in ssMD.F
evdw=evdw+evdwij
-C if (energy_dec) write (iout,'(a6,2i5,0pf7.3,a3)')
-C & 'evdw',i,j,evdwij,'tss'
+C write (iout,'(a6,2i5,0pf7.3,a3,2f10.3)')
+C & 'evdw',i,j,evdwij,'tss',evdw,evdw_t
endif!dyn_ss_mask(k)
enddo! k
ELSE
C Calculate angular part of the gradient.
call sc_grad
endif
+C write(iout,*) "partial sum", evdw, evdw_t
ENDIF ! dyn_ss
enddo ! j
enddo ! iint
esccor=esccor+v1ij*cosphi+v2ij*sinphi
gloci=gloci+j*(v2ij*cosphi-v1ij*sinphi)
enddo
+C write (iout,*)"EBACK_SC_COR",esccor,i
c write (iout,*) "EBACK_SC_COR",i,v1ij*cosphi+v2ij*sinphi,intertyp,
c & nterm_sccor(isccori,isccori1),isccori,isccori1
c gloc_sc(intertyp,i-3,icg)=gloc_sc(intertyp,i-3,icg)+wsccor*gloci