X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Funres%2Fdata%2FMD_data.f90;h=73246ba5a49617a2a22e4562e340b423e6e11d9b;hb=3d82fd4865ef986a636dcb144357cc095a20ffbc;hp=bee0a244866e44f5232c43f5fdec36a7a46912ff;hpb=299e2c41124d3fa8adba7244716515a2cc160ed1;p=unres4.git

diff --git a/source/unres/data/MD_data.f90 b/source/unres/data/MD_data.f90
index bee0a24..73246ba 100644
--- a/source/unres/data/MD_data.f90
+++ b/source/unres/data/MD_data.f90
@@ -37,7 +37,11 @@
 ! common.MD
 !      common /mdgrad/ in module.energy
 !      common /back_constr/ in module.energy
-!      common /qmeas/ in module.energy
+!      common /qmeas/ others in module.geometry
+      real(kind=8) :: eq_time
+      integer :: iset,nset
+      integer,dimension(:),allocatable :: mset !(maxprocs/20)
+      logical :: usampl
 !      common /mdpar/
       real(kind=8) :: v_ini,d_time,d_time0,scal_fric,&
        t_bath,tau_bath,dvmax,damax
@@ -52,6 +56,8 @@
       real(kind=8),dimension(:),allocatable :: d_a_work !(6*MAXRES)
       real(kind=8),dimension(:,:),allocatable :: Gmat,Ginv,A,&
        Gsqrp,Gsqrm,Gvec !(maxres2,maxres2)
+      real(kind=8),dimension(:),allocatable :: DM,DU1,DU2
+      real(kind=8),dimension(:),allocatable :: DMorig,DU1orig,DU2orig
       real(kind=8),dimension(:),allocatable :: Geigen !(maxres2)
       real(kind=8),dimension(:),allocatable ::vtot !(maxres2)
       logical :: reset_moment,reset_vel,rattle,RESPA