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,a3,2f10.3)')
- & 'evdw',i,j,evdwij,' ss',evdw,evdw_t
+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
- write (iout,'(a6,2i5,0pf7.3,a3,2f10.3)')
- & 'evdw',i,j,evdwij,'tss',evdw,evdw_t
+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
- write(iout,*) "partial sum", evdw, evdw_t
+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
- write (iout,*)"EBACK_SC_COR",esccor,i
+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
enddo
enddo
enddo
- write (iout,*) "KURWA1"
+C write (iout,*) "KURWA1"
do iblock=1,2
do i=0,nthetyp
do j=-nthetyp,nthetyp
enddo
enddo
enddo
- write(iout,*) "KURWA1.1"
+C write(iout,*) "KURWA1.1"
C
C For dummy ends assign glycine-type coefficients of theta-only terms; the
C coefficients of theta-and-gamma-dependent terms are zero.
aa0thet(nthetyp+1,i,nthetyp+1,iblock)=0.0d0
enddo
enddo
- write(iout,*) "KURWA1.5"
+C write(iout,*) "KURWA1.5"
C Substitution for D aminoacids from symmetry.
do iblock=1,2
do i=-nthetyp,0
call flush(iout)
endif
#endif
- write(iout,*) 'KURWA2'
+C write(iout,*) 'KURWA2'
#ifdef CRYST_SC
C
C Read the parameters of the probability distribution/energy expression
enddo
#endif
close(irotam)
- write (iout,*) 'KURWAKURWA'
+C write (iout,*) 'KURWAKURWA'
#ifdef CRYST_TOR
C
C Read torsional parameters in old format
write (iout,*) dyn_ss,'dyndyn'
if (dyn_ss) then
ss_depth=ebr/wsc-0.25*eps(1,1)
- write(iout,*) akcm,whpb,wsc,'KURWA'
+C write(iout,*) akcm,whpb,wsc,'KURWA'
Ht=Ht/wsc-0.25*eps(1,1)
akcm=akcm*whpb/wsc