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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),
& 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)
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
& 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
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,
c
common /qmeas/ qfrag,qpair,qinfrag,qinpair,wfrag,wpair,eq_time,
& Ucdfrag,Ucdpair,dUdconst,dUdxconst,dqwol,dxqwol,Uconst,