! 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
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)
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
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/