cleaning water

[unres4.git] / source / unres / data / MD_data.F90

diff --git a/source/unres/data/MD_data.F90 b/source/unres/data/MD_data.F90
index 7246b73..898d55e 100644 (file)
--- a/source/unres/data/MD_data.F90
+++ b/source/unres/data/MD_data.F90
@@ -46,8 +46,8 @@
       real(kind=8) :: v_ini,d_time,d_time0,scal_fric,&
        t_bath,tau_bath,dvmax,damax
       integer :: n_timestep,ntime_split,ntime_split0,maxtime_split,&
-       ntwx,ntwe
-      logical :: mdpdb,large,print_compon,tbf,rest
+       ntwx,ntwe,nfodstep
+      logical :: mdpdb,large,print_compon,tbf,rest,fodson
 !      common /MDcalc/
       real(kind=8) :: totT,totE,potE,EK,amax,edriftmax,kinetic_T,totTafm
       real(kind=8),dimension(:),allocatable :: potEcomp !(0:n_ene+4)
@@ -105,4 +105,10 @@
       real(kind=8),DIMENSION(:),allocatable :: D_ban !(MAXRES6) maxres6=6*maxres
 !-----------------------------------------------------------------------------
       logical preminim, forceminim ! pre-minimizaation flag
+#ifdef FIVEDIAG
+      integer,parameter :: maxchain=50
+      integer,dimension(maxchain) :: dimen_chain,iposd_chain
+      real(kind=8),dimension(:),allocatable :: DMfric,DU1fric,&
+      DU2fric
+#endif
       end module MD_data