workink EVDW i EES for PP,SB,PSB- warning energies differ as corrections made for...

[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 73246ba..6087b9a 100644 (file)
--- a/source/unres/data/MD_data.f90
+++ b/source/unres/data/MD_data.f90
@@ -49,7 +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)
@@ -64,15 +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/