call exec_softreg
else if (modecalc.eq.12) then
call exec_MD
+ call exec_checkgrad
else if (modecalc.eq.14) then
call exec_MREMD
else
subroutine exec_MD
use MPI_data !include 'COMMON.SETUP'
use control_data !include 'COMMON.CONTROL'
- use geometry, only:chainbuild
+ use geometry, only:chainbuild,chainbuild_cart
use MDyn
use io_units !include 'COMMON.IOUNITS'
+ use compare, only:alloc_compare_arrays
! use io_common
implicit none
! include 'DIMENSIONS'
#endif
print *,'Start MD'
call alloc_MD_arrays
+ call alloc_compare_arrays
print *,'After MD alloc'
if (me.eq.king .or. .not. out1file) &
write (iout,*) "Calling chainbuild"
+ if (extconf) then
call chainbuild
+ else
+ call chainbuild_cart
+ endif
call MD
return
end subroutine exec_MD
use REMD_data !include 'COMMON.REMD'
use geometry, only:chainbuild
use MREMDyn
+ use compare, only:alloc_compare_arrays
implicit none
! include 'DIMENSIONS'
integer :: i
call alloc_MD_arrays
call alloc_MREMD_arrays
-
+ call alloc_compare_arrays
! if (me.eq.king .or. .not. out1file) &
! write (iout,*) "Calling chainbuild"
! call chainbuild
! 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