#JAC
JAC.inp                                                2    1.0E-14                 -123.353543684
JAC_us.inp                                             2      2e-11                 -123.302841454
#vibrational analysis
wat_freq.inp                                           8    1.0E-14                    1736.710173
wat_freq_norot.inp                                     8    1.0E-14                    1736.710173
wat_freq_freeze.inp                                    8    1.0E-14                     -37.593284
wat_mode_sel.inp                                      18      2e-05
wat_mode_sel_range.inp                                18      7e-08
ethene-vib-mode-sel-int.inp                           21    1.0E-14                       0.005710
# new mode_selective tests for several restart types
N3dye_geoopt.inp                                       7    1.0E-14                   0.5616272352
N3dye_vib_bfgs.inp                                    18      1e-03             1503.8296069999999
N3dye_vib_bfgs2.inp                                   18      2e-08             1721.1518249999999
N3dye_vib_inv_atoms.inp                               18    1.0E-14                    1434.154489
N3dye_vib_restart_vec3.inp                            18    1.0E-14                    1720.504985
N3dye_vib_restart_vec2.inp                            18    1.0E-14                    1434.156631
N3dye_vib_restart_vec.inp                             18    1.0E-14                    1720.504999
N3dye_vib_restart_vec4.inp                            18    1.0E-14                    1720.506967
#new linear scaling/fastest/more robust topology generator
JAC_gen.inp                                            2    1.0E-14            -125.33168188099999
arginine.inp                                           2      4e-11                  0.10945072437
arginine0.inp                                          2      3e-11             0.115267385339E+00
arginine_crossC.inp                                    2      3e-11             0.115267385339E+00
#new reordering algorithm
water_reord.inp                                        2    1.0E-14             0.183700943310E-02
phenobenz.inp                                          2      1e-10            0.21873884825500001
liquid.inp                                             2    1.0E-14            -0.857747949868E+02
#PSF EXT CHARMM
wat125.inp                                             2    1.0E-14            -0.201482786158E+01
#General potential
argon_GENPOT.inp                                       2    1.0E-14            -0.211229954170E+00
H2O-1-GENPOT.inp                                       2    1.0E-14            -0.170754712778E-03
H2O-1-GENPOT-2.inp                                     2    1.0E-14            -0.170754712778E-03
#test colvar qparm
argon_GENPOT_fcc-ql.inp                                2    1.0E-14             0.738884293119E+00
# mixing
H2OFe-5_75.inp                                         2    1.0E-14            -0.464085736111E+01
# test energy_force runtime
acn-2.inp                                              0
H2OFe-5_75-2.inp                                       0
I3.inp                                                 2    1.0E-14             0.130398739829E+02
#TIP4P
water_tip4p.inp                                        2    1.0E-14            -0.111390529409E-01
#EOF
