# test topology generate/dump feature
acn.inp                                                2    1.0E-14            -0.188181595734E+00
#metadynamics distance_point_plane and angle
nh3-meta-1.inp                                         2    1.0E-14             0.110355972496E+00
nh3-meta-ref.inp                                       0
nh3-meta-ref2.inp                                      0
nh3-meta-2.inp                                         2    1.0E-14             0.103662033913E+00
#collective constraint both for nve and npt
ethene_colv0.inp                                       2      8e-10          0.0064638931085700003
ethene_colv1.inp                                       2      8e-10          0.0064656266809200004
ethene_colv1_npt.inp                                   2      4e-09               0.00171895688846
ethene_colv2.inp                                       2      3e-10           0.017674386846599999
ethene_colv2_npt.inp                                   2      3e-09          0.0039278397253399997
#
# test restraints here
# flexible partitioning
H2O-32_SPME_fp.inp                                     2    1.0E-14            -0.573500908078E+00
# dist and bend
H2O-restraint.inp                                      2    1.0E-14             0.160734238008E-02
# torsion
ethene-restraint.inp                                   2      1e-10         0.00081393113312400005
ethene-restraint2.inp                                  2      1e-10             0.813931133125E-03
#next two are a double crossed check
ethene-no-restraint.inp                                2      7e-12         0.00080042617086399995
ethene-ck-restraint.inp                                2      7e-12         0.00080042617086399995
#restraint 3x3
H2O-restraint_3x3.inp                                  2      3e-12             0.769155421056E-03
#restraint 4x6
nh3-restraint4x6.inp                                   2    1.0E-14             0.503664372190E-02
#restraint fixed_atoms
nh3-restraint-fixd.inp                                 2    1.0E-14             0.276479131856E-02
#
# testing loops in topology
loop.inp                                               2    1.0E-14            -0.110975214201E+01
pentadiene.inp                                         2      6e-12             0.347129306924E-01
cyhex.inp                                              2    1.0E-14             0.334467445119E-01
cycbut.inp                                             2    1.0E-14             0.146699955633E+00
# testing cp_units
H2O-1.inp                                              2    1.0E-14            -0.170754712777E-03
# Testing multiple potential
H2O-2-mul0.inp                                         2    1.0E-14            -0.170754712777E-03
H2O-2-ovwr.inp                                         2    1.0E-14            -0.170754712777E-03
H2O-2-multi.inp                                        2    1.0E-14            -0.170754712777E-03
H2O-2-multi-pw.inp                                     2    1.0E-14            -0.170754712777E-03
# AMBER tests comparing energies w.r.t. AMBER.. differences of the order of 10^-6-10^-7 Hartree
# see the h2o2_amber.inp for comments
h2o2_amber.inp                                         2    1.0E-14             0.379102174525E-01
gly_amber.inp                                          2      1e-11            -0.734794690516E-02
mol_amber.inp                                          2    1.0E-14            -0.785339124023E-02
#RESPA_TEST
acn_respa.inp                                          2    1.0E-14            -0.161228239673E+00
#BFGS optimizer with restraints
nh3-restraint-fixd-2.inp                               7    1.0E-14                   0.0010863072
#Restart fixed on different molecules..
nh3_wat-restraint-fixd-3.inp                           7    1.0E-14                  -0.0061030813
nh3_wat-restraint-fixd-4.inp                           7    1.0E-14                  -0.0061030820
#BFGS - Restart Hessian
nh3_bfgs.inp                                           7    1.0E-14                  -0.0000637288
nh3_bfgs_r.inp                                         7    1.0E-14                  -0.0000637306
#Growth constraints
ethene_colv1_growth.inp                                2      7e-10                0.0124972876295
ethene_colv1_growth_lim.inp                            2      8e-10          0.0087716206527799993
#combo restraint/constraint
H2O-restraint_2.inp                                    2    1.0E-14             0.200251478411E-03
H2O-restraint_2r.inp                                   2      9e-12             0.232271778520E-03
#Multiple Walkers
nh3-meta-walks_1.inp                                   2    1.0E-14             0.709668226001E-03
nh3-meta-walks_2.inp                                   2    1.0E-14             0.116427166940E-01
nh3-meta-walks_1r.inp                                  2      4e-12          0.0095586840152099995
nh3-meta-walks_2r.inp                                  2      7e-10           0.014663352649999999
#Combine_colvar
H2O-meta-combine.inp                                   2    3.5e-02               0.00104137484729
lewis.inp                                             11      7e-10            -25.423499443424980
#EOF
