From 472c5128ccff28c06dbacf39a5bf8a30cb531357 Mon Sep 17 00:00:00 2001 From: Adam Sieradzan Date: Mon, 25 May 2015 12:12:24 +0200 Subject: [PATCH] dubug dss part 3 --- source/wham/src-M/energy_p_new.F | 8 ++++---- 1 file changed, 4 insertions(+), 4 deletions(-) diff --git a/source/wham/src-M/energy_p_new.F b/source/wham/src-M/energy_p_new.F index 7aa46cb..3be7b43 100644 --- a/source/wham/src-M/energy_p_new.F +++ b/source/wham/src-M/energy_p_new.F @@ -818,9 +818,9 @@ C do j=istart(i,iint),iend(i,iint) IF (dyn_ss_mask(i).and.dyn_ss_mask(j)) THEN call dyn_ssbond_ene(i,j,evdwij) - evdw_t=evdw_t+evdwij + evdw=evdw+evdwij write (iout,'(a6,2i5,0pf7.3,a3)') - & 'evdw',i,j,evdwij,' ss' + & 'evdw',i,j,evdwij,' ss',evdw C triple bond artifac removal do k=j+1,iend(i,iint) C search over all next residues @@ -830,9 +830,9 @@ C write(iout,*) 'k=',k call triple_ssbond_ene(i,j,k,evdwij) C call the energy function that removes the artifical triple disulfide C bond the soubroutine is located in ssMD.F - evdw_t=evdw_t+evdwij + evdw=evdw+evdwij write (iout,'(a6,2i5,0pf7.3,a3)') - & 'evdw',i,j,evdwij,'tss' + & 'evdw',i,j,evdwij,'tss',evdw endif!dyn_ss_mask(k) enddo! k ELSE -- 1.7.9.5