From: Adam Sieradzan <adasko@piasek4.chem.univ.gda.pl>
Date: Mon, 25 May 2015 10:12:24 +0000 (+0200)
Subject: dubug dss part 3
X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=commitdiff_plain;ds=inline;h=8f2a9b96dddaec7693729a41b44b4c0ad1af9afa;p=unres.git

dubug dss part 3
---

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