X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Funres%2Fdata%2FMD_data.f90;h=6087b9a1114dfd9ae3be879cf3f457b9f2108899;hb=04d0eb23476c67cc0cadc32bf09aa91c03e2dc15;hp=9ec0a10be7ecbf6b5ba6f669e562d5f9893ba95e;hpb=a01e4f4abfd7680ce30209afd6cab5d52532a55f;p=unres4.git

diff --git a/source/unres/data/MD_data.f90 b/source/unres/data/MD_data.f90
index 9ec0a10..6087b9a 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
@@ -45,7 +49,7 @@
        ntwx,ntwe
       logical :: mdpdb,large,print_compon,tbf,rest
 !      common /MDcalc/
-      real(kind=8) :: totT,totE,potE,EK,amax,edriftmax,kinetic_T
+      real(kind=8) :: totT,totE,potE,EK,amax,edriftmax,kinetic_T,totTafm
       real(kind=8),dimension(:),allocatable :: potEcomp !(0:n_ene+4)
 !      common /lagrange/
       real(kind=8),dimension(:,:),allocatable :: d_t,d_a,d_t_old !(3,0:MAXRES2)
@@ -60,15 +64,16 @@
       integer :: dimen,dimen1,dimen3
       integer :: lang,count_reset_moment,count_reset_vel
 !      common /inertia/
-      real(kind=8) :: IP,mp
-      real(kind=8),dimension(:),allocatable :: ISC,msc !(ntyp+1)
+      real(kind=8),dimension(5) :: IP,mp
+      real(kind=8),dimension(:,:),allocatable :: ISC,msc !(ntyp+1)
 !      common /langevin/
-      real(kind=8) :: rwat,etawat,stdfp,pstok,gamp!,Rb
+      real(kind=8) :: rwat,etawat,stdfp,gamp!,Rb
+      real(kind=8), dimension(5) :: pstok
       real(kind=8) :: cPoise=2.9361d0, Rb=0.001986d0
       real(kind=8),dimension(:),allocatable :: gamsc !(ntyp1)
       real(kind=8),dimension(:),allocatable :: stdfsc !(ntyp)
 
-      real(kind=8),dimension(:),allocatable :: restok !(ntyp+1)
+      real(kind=8),dimension(:,:),allocatable :: restok !(ntyp+1)
       logical :: surfarea
       integer :: reset_fricmat
 !      common /mdpmpi/