From: Adam Sieradzan Date: Mon, 25 May 2015 10:35:17 +0000 (+0200) Subject: Debug 5 X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?p=unres.git;a=commitdiff_plain;h=18b66a26eb69aaed0d82fdee07e79ec125614e0d Debug 5 --- diff --git a/source/wham/src-M/energy_p_new.F b/source/wham/src-M/energy_p_new.F index 1c3b331..bedf32e 100644 --- a/source/wham/src-M/energy_p_new.F +++ b/source/wham/src-M/energy_p_new.F @@ -819,8 +819,8 @@ 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,f10.3)') - & 'evdw',i,j,evdwij,' ss',evdw + write (iout,'(a6,2i5,0pf7.3,a3,2f10.3)') + & '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 @@ -831,8 +831,8 @@ 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,f10.3)') - & 'evdw',i,j,evdwij,'tss',evdw + write (iout,'(a6,2i5,0pf7.3,a3,2f10.3)') + & 'evdw',i,j,evdwij,'tss',evdw,evdw_t endif!dyn_ss_mask(k) enddo! k ELSE