From c80d15f19fdd31adb76347c527165e6e13271a48 Mon Sep 17 00:00:00 2001 From: Adam Sieradzan Date: Mon, 25 May 2015 11:53:19 +0200 Subject: [PATCH] diffrent name for evdw --- source/wham/src-M/energy_p_new.F | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/source/wham/src-M/energy_p_new.F b/source/wham/src-M/energy_p_new.F index e4a2a9e..7aa46cb 100644 --- a/source/wham/src-M/energy_p_new.F +++ b/source/wham/src-M/energy_p_new.F @@ -818,7 +818,7 @@ 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=evdw+evdwij + evdw_t=evdw_t+evdwij write (iout,'(a6,2i5,0pf7.3,a3)') & 'evdw',i,j,evdwij,' ss' C triple bond artifac removal @@ -830,7 +830,7 @@ 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=evdw+evdwij + evdw_t=evdw_t+evdwij write (iout,'(a6,2i5,0pf7.3,a3)') & 'evdw',i,j,evdwij,'tss' endif!dyn_ss_mask(k) -- 1.7.9.5