# adenine - Amber example with polarisation turned off

#load_amber_coords inpcrd=adenine.inpcrd prmtop=adenine.prmtop coords=adenine.c

if { [ check_module gamess-link ] == 0 && [ catch {exec which rungamess } ] } then {
    set msg "Unsupported test: Requires GAMESS-UK (e.g. rungamess in the path)"
    puts stdout $msg
    return $msg
}
#
z_create zmatrix=z {
zmatrix angstrom
o%1                                  
x1   o%1  1.0
x2   o%1  1.0    x1  90.
x3   o%1  1.0    x1  90.   x2  90.
h%11 o%1  oh11   x1  xoh1  x2  90.   
h%12 o%1  oh12   x1  xoh1  x2  270.  
o%2  o%1  oo     x3  oox   x2  ooxx  
x4   o%2  1.0    o%1 xoox  x3  xoox3 
x5   o%2  1.0    x4  90.   x1  xoox1
x6   o%2  1.0    x4  90.   x5  90.
h%21 o%2  oh21   x5  ohx   x4  90.   
h%22 o%2  oh22   x5  ohx   x4  270.  
variables
oh11  0.9424
xoh1  52.92
oh12  0.9424
oo    2.9
oox   90.
ooxx  150.
xoox  90.
xoox3 0.0
xoox1 73.00 
oh21  0.9424
oh22  0.9424
ohx   52.92
end
}

#
# approximate minimum of two water molecules
#

newopt function=zopt : [list zmatrix=z theory=hybrid : [ list coupling=shift \
							     qm_region= {1 2 3} \
							     qm_theory=gamess :  basis=3-21g \
							     mm_theory=dl_poly : \
							     [ list amber_prmtop_file=h2o_dimer_amber.top \
								   scale14 = [ list [ expr 1 / 1.2 ] 0.5  ] \
								   use_pairlist = no \
								   save_dl_poly_files = yes \
								   list_option=full  debug=yes ] ] ] 

set e_ref  -75.59915025

#set ener [ get_matrix_element matrix=e indices = { 0 0 } ]
set ener [ get_matrix_element matrix=no.f_restart indices = { 0 0 } ]

if { abs($ener -$e_ref) > 1.0e-5 } {
    chemerr "Energy test failed $ener $e_ref"
} else {
    return OK
}