Fixed a MAJOR error in WHAM; energies were computed inconsistently

[unres.git] / source / unres / src_MD / COMMON.MD

diff --git a/source/unres/src_MD/COMMON.MD b/source/unres/src_MD/COMMON.MD
index 24fc1b3..bc0014b 100644 (file)
--- a/source/unres/src_MD/COMMON.MD
+++ b/source/unres/src_MD/COMMON.MD
@@ -15,7 +15,8 @@
      & vtot(MAXRES2),Gvec(maxres2,maxres2),Geigen(maxres2)
 
        real*8 odl(max_template,maxdim),sigma_odl(max_template,maxdim),
-     &    dih(max_template,maxres),sigma_dih(max_template,maxres)
+     &    dih(max_template,maxres),sigma_dih(max_template,maxres),
+     &    sigma_odlir(max_template,maxdim)
 c
 c    Specification of new variables used in  subroutine e_modeller
 c    modified by FP (Nov.,2014)
@@ -62,9 +63,9 @@ c
      & lim_odl,lim_dih,ires_homo,jres_homo,link_start_homo,
      & link_end_homo,idihconstr_start_homo,idihconstr_end_homo,
 c
-c    FP (30/10/2014)
+c    FP (30/10/2014,04/03/2015)
 c
-     & xxtpl,yytpl,zztpl,thetatpl,sigma_theta,sigma_d
+     & xxtpl,yytpl,zztpl,thetatpl,sigma_theta,sigma_d,sigma_odlir
 c
       common /qmeas/ qfrag,qpair,qinfrag,qinpair,wfrag,wpair,eq_time,
      & Ucdfrag,Ucdpair,dUdconst,dUdxconst,dqwol,dxqwol,Uconst,