module check_bond_ use names use geometry_data use energy_data use geometry, only: chainbuild use energy, only: etotal implicit none !----------------------------------------------------------------------------- contains !----------------------------------------------------------------------------- ! check_bond.f !----------------------------------------------------------------------------- subroutine check_bond ! Subroutine is checking if the fitted function which describs sc_rot_pot ! is correct, printing, alpha,beta, energy, data - for some known theta. ! theta angle is read from the input file. Sc_rot_pot are printed ! for the second residue in sequance. ! include 'DIMENSIONS' ! include 'COMMON.VAR' ! include 'COMMON.GEO' ! include 'COMMON.INTERACT' ! include 'COMMON.CHAIN' real(kind=8),dimension(0:n_ene) :: energia !el local variables integer :: it,i it=itype(2) do i=1,101 vbld(nres+2)=0.5d0+0.05d0*(i-1) call chainbuild call etotal(energia) write (2,*) vbld(nres+2),energia(17) enddo return end subroutine check_bond end module check_bond_