X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Fwham%2Fsrc-M%2Fenergy_p_new.F;h=44e5cba1dbc6e633cce1abf56814388f34e960f4;hb=49b4d93d38312bdd6e5e9c6bb845431396c9b0f5;hp=2418fd3865fc1a8895287df1954cd4d7fdc24025;hpb=108d195fed23f7ef940a4f3188c7f0e2790e5f17;p=unres.git diff --git a/source/wham/src-M/energy_p_new.F b/source/wham/src-M/energy_p_new.F index 2418fd3..44e5cba 100644 --- a/source/wham/src-M/energy_p_new.F +++ b/source/wham/src-M/energy_p_new.F @@ -823,8 +823,8 @@ C 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 @@ -835,8 +835,8 @@ C write(iout,*) 'k=',k 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