# Example case for an isolated system

case water_dimer
    system opttest/water_dimer.chk
    forcefield test/parameters_water.txt
    dof cartesian
    maxiter 353
    energy -1314.5
    gpos_rms 1e-6

case alpha_quartz_cartesian
    system opttest/alpha_quartz.chk
    forcefield test/parameters_bks.txt
    dof cartesian
    maxiter 8
    energy -16864.0
    gpos_rms 1e-5

case alpha_quartz_strain
    system opttest/alpha_quartz.chk
    forcefield test/parameters_bks.txt
    dof strain
    maxiter 31
    energy -16864.0
    gpos_rms 1e-5

case alpha_quartz_distorted_cartesian
    system opttest/alpha_quartz_distorted.chk
    forcefield test/parameters_bks.txt
    dof cartesian
    maxiter 15
    energy -16864.0
    gpos_rms 1e-6

case merlonite_fragment_overbonded
    system opttest/merlonite_fragment_overbonded.chk
    forcefield opttest/merlonite_debug.pot
    dof cartesian
    maxiter 835
    energy 12434
    gpos_rms 1e-5

case merlonite_fragment
    system opttest/merlonite_fragment.chk
    forcefield opttest/merlonite_debug.pot
    dof cartesian
    maxiter 835
    energy 31238
    gpos_rms 1e-5

case steven-quickff-DUB
    system opttest/DUBXXKHIPWMCDR-UHFFFAOYSA-N.chk
    forcefield opttest/DUBXXKHIPWMCDR-UHFFFAOYSA-N-pars-quickff.txt
    dof cartesian
    maxiter 600
    energy -374
    gpos_rms 1e-8
    neg_hessian_evals 0

case steven-quickff-GZL
    system opttest/GZLNXARBGMAZKZ-KVFPUHGPSA-N.chk
    forcefield opttest/GZLNXARBGMAZKZ-KVFPUHGPSA-N-pars-quickff.txt
    dof cartesian
    maxiter 100
    energy 148
    gpos_rms 1e-8
    neg_hessian_evals 1

case steven-quickff-JQW
    system opttest/JQWBTFGGAKGQPA-UHFFFAOYSA-N.chk
    forcefield opttest/JQWBTFGGAKGQPA-UHFFFAOYSA-N-pars-quickff.txt
    dof cartesian
    maxiter 100
    energy -1629
    gpos_rms 1e-8
    neg_hessian_evals 2

case steven-quickff-QRM
    system opttest/QRMPKOFEUHIBNM-ZKCHVHJHSA-N.chk
    forcefield opttest/QRMPKOFEUHIBNM-ZKCHVHJHSA-N-pars-quickff.txt
    dof cartesian
    maxiter 100
    energy -49
    gpos_rms 1e-8
    neg_hessian_evals 2

case steven-quickff-WFZ
    system opttest/WFZUBZAEFXETBF-UHFFFAOYSA-N.chk
    forcefield opttest/WFZUBZAEFXETBF-UHFFFAOYSA-N-pars-quickff.txt
    dof cartesian
    maxiter 286
    energy -447
    gpos_rms 1e-8
    neg_hessian_evals 0

case steven-quickff-ZPJ
    system opttest/ZPJJOVNASWLIRQ-UHFFFAOYSA-N.chk
    forcefield opttest/ZPJJOVNASWLIRQ-UHFFFAOYSA-N-pars-quickff.txt
    dof cartesian
    maxiter 200
    energy -352
    gpos_rms 1e-8
    neg_hessian_evals 1
