! use MD !include 'COMMON.MD'
use energy_data
-
+ use MD_data, only: iset
use io_base
use geometry, only:chainbuild
use energy
real(kind=8) :: varia(6*nres) !(maxvar) (maxvar=6*maxres)
real(kind=8) :: time00, evals, etota, etot, time_ene, time1
integer :: nharp,nft_sc,iretcode,nfun
- integer,dimension(4,nres/3) :: iharp !(4,nres/3)(4,maxres/3)
+ integer,dimension(4,nres) :: iharp !(4,nres/3)(4,maxres/3)
logical :: fail
real(kind=8) :: rms,frac,frac_nn,co
integer :: j,k
+ if (iset.eq.0) iset=1
call alloc_compare_arrays
if ((indpdb.eq.0).and.(.not.read_cart)) then
call chainbuild
! do j=1,3
! dc(j,0)=ran_number(-0.2d0,0.2d0)
! enddo
+#ifdef UMB
usampl=.true.
+#endif
totT=1.d0
eq_time=0.0d0
call read_fragments