#!/bin/csh -f
#TEST-PROGRAM sander
#TEST-DESCRIP TO_BE_DEtermined
#TEST-PURPOSE regression, basic
#TEST-STATE   undocumented

set sander = "${AMBERHOME}/bin/sander"
if( $?TESTsander ) then
    set sander = $TESTsander
endif

if( ! $?DO_PARALLEL ) then
    setenv DO_PARALLEL " "
endif

cat > mdin <<EOF
# abfqmmm calculation
&cntrl
 imin=0,

 nstlim=10,
 dt=0.0005,
 iwrap=1,

 irest=1,
 ntx=5, ioutfm=0, ntxo=1,

 ntpr=1,
 ntwx=1,
 ntwf=10,
 ntwr=1,

 ntf=1,
 ntb=1,
 cut=9.0,

 ig=314159265,
 temp0=300.0,
 ntt=6,
 gamma_ln=5.0,

! nmropt=1,

 ifqnt=1,
 infe=1,
&end

!&wt
!  type="DUMPFREQ",
!  istep1=1,
!&end

!&wt
!  type="END",
!&end
!DISANG=disang
!DUMPAVE=abfqmmm_dmpoh_md.rst

 &pmd
  output_file = 'abfqmmm_dmpoh_md_pmd.rst'
  output_freq = 1
  cv_file = 'disang.cv'
 &end




&qmmm
  qm_theory='MNDOD',
  qmcut=9.0,
  abfqmmm=1,              ! switch on abf QM/MM
  min_heavy_mass=0.0,     ! all atom-atom distance based selection
  r_core_in=0.0,          ! inner radius for extended core region (for calculation of MM forces)
  r_core_out=0.0,         ! outer radius for extended core region (for calculation of MM forces)
  r_qm_in=3.0,            ! inner radius for extended qm region (for calculation of QM forces)
  r_qm_out=3.5,           ! outer radius for extended qm region (for calculation of QM forces)
  r_buffer_in=3.0,        ! inner radius for buffer region (for calculation of QM forces)
  r_buffer_out=3.5,       ! outer radius for buffer region (for calculation of QM forces)
  coremask=':1-2',                             ! core region mask
  corecharge=-2,                               ! core region charge, default is 0
  pdb_file='abfqmmm_dmpoh_md.pdb',             ! name of abfqmmm info pdb file
  ntwpdb=10,                                   ! frequency of printing out abfqmmm info pdb file
  write_idrst_file='abfqmmm_dmpoh_md.idrst',   ! name of abfqmmm id restart file
  ntwidrst=10,                                 ! frequency of printing out abfqmmm id restart file
&end
EOF

set jobname = abfqmmm_dmpoh_md

touch dummy
$DO_PARALLEL $sander -O -o $jobname.out -frc $jobname.frc < dummy || goto error
# remove info about number of threads from output as this may vary
../../dacdif -r 0.001 $jobname.out.save $jobname.out
../../dacdif -r 0.050 $jobname.frc.save $jobname.frc
../../dacdif -a 0.002 $jobname.pdb.save $jobname.pdb
../../dacdif $jobname.idrst.save $jobname.idrst
../../dacdif $jobname.rst.save $jobname.rst

/bin/rm -f mdin mdinfo mdcrd dummy restrt NHC.dat
exit(0)

error:
echo "  ${0}:  Program error"
exit(1)