! common /back_constr/ in module.energy
! common /qmeas/ others in module.geometry
real(kind=8) :: eq_time
- integer :: iset,nset
+ integer :: iset,nset,itime_mat
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
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)
! COMMON /BANII/ D
real(kind=8),DIMENSION(:),allocatable :: D_ban !(MAXRES6) maxres6=6*maxres
!-----------------------------------------------------------------------------
- logical preminim ! pre-minimizaation flag
+ 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