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--- > 9 -4.774E+1 1.440E+1 5.236E+1 C 5 --------------------------------------- possible FAILURE: check nma_md_qmgb1.out.dif /home/zoran/amber9/test/qmmm2/pure_QM_MD 147c147 < Etot = -41.306 EKtot = 10.661 EPtot = -51.967 --- > Etot = -41.306 EKtot = 10.661 EPtot = -51.968 154c154 < Etot = -41.315 EKtot = 11.200 EPtot = -52.516 --- > Etot = -41.316 EKtot = 11.200 EPtot = -52.516 --------------------------------------- possible FAILURE: check nma.out.dif /home/zoran/amber9/test/qmmm2/pure_QM_MD_PDDGPM3 137c137 < 7 -4.998E+1 3.451 1.202E+1 O 6 --- > 7 -4.998E+1 3.451 1.203E+1 O 6 143c143 < 8 -5.012E+1 5.273 2.036E+1 O 6 --- > 8 -5.012E+1 5.274 2.036E+1 O 6 149c149 < 9 -4.757E+1 2.643E+1 1.099E+2 C 5 --- > 9 -4.757E+1 2.642E+1 1.099E+2 C 5 153c153 < PDDGPM3-ESCF= -47.577 --- > PDDGPM3-ESCF= -47.578 --------------------------------------- possible FAILURE: check nma.out.dif /home/zoran/amber9/test/qmmm2/pure_QM_MD_PDDGMNDO 137c137 < 7 -5.448E+1 3.517 9.535 C 5 --- > 7 -5.448E+1 3.517 9.536 C 5 149c149 < 9 -5.104E+1 3.271E+1 1.358E+2 C 5 --- > 9 -5.105E+1 3.271E+1 1.358E+2 C 5 155c155 < 10 -5.484E+1 2.721 8.476 C 5 --- > 10 -5.484E+1 2.720 8.475 C 5 163c163 < 10 -5.484E+1 2.721 8.476 C 5 --- > 10 -5.484E+1 2.720 8.475 C 5 --------------------------------------- possible FAILURE: check nma.out.dif /home/zoran/amber9/test/qmmm2/pure_QM_MD_AM1 143c143 < 8 -4.508E+1 8.891 3.411E+1 O 6 --- > 8 -4.508E+1 8.890 3.411E+1 O 6 --------------------------------------- possible FAILURE: check C6H4FCL_md.out.dif /home/zoran/amber9/test/qmmm2/pure_QM_MD_AM1 162c162 < Etot = 34.216 EKtot = 35.608 EPtot = -1.391 --- > Etot = 34.217 EKtot = 35.608 EPtot = -1.391 --------------------------------------- possible FAILURE: check nma.out.dif /home/zoran/amber9/test/qmmm2/pure_QM_MD_AM1_ADDMM 155c155 < 9 -4.538E+1 7.539 3.452E+1 C 5 --- > 9 -4.538E+1 7.538 3.452E+1 C 5 --------------------------------------- possible FAILURE: check nma_md.out.dif /home/zoran/amber9/test/qmmm2/pure_QM_MD_AM1_ADDMM 181c181 < Etot = -27.619 EKtot = 9.191 EPtot = -36.811 --- > Etot = -27.620 EKtot = 9.191 EPtot = -36.811 --------------------------------------- possible FAILURE: check nma.out.dif /home/zoran/amber9/test/qmmm2/pure_QM_MD_MNDO 156c156 < 10 -4.637E+1 3.481 1.071E+1 C 5 --- > 10 -4.637E+1 3.480 1.070E+1 C 5 164c164 < 10 -4.637E+1 3.481 1.071E+1 C 5 --- > 10 -4.637E+1 3.480 1.070E+1 C 5 --------------------------------------- possible FAILURE: check nma_md.out.dif /home/zoran/amber9/test/qmmm2/pure_QM_MD_MNDO 154c154 < Etot = -28.342 EKtot = 12.127 EPtot = -40.469 --- > Etot = -28.342 EKtot = 12.127 EPtot = -40.470 158c158 < MNDOESCF= -40.469 --- > MNDOESCF= -40.470 --------------------------------------- possible FAILURE: check C6H4FCL_md.out.dif /home/zoran/amber9/test/qmmm2/pure_QM_MD_MNDO 148c148 < Etot = 67.492 EKtot = 44.521 EPtot = 22.970 --- > Etot = 67.492 EKtot = 44.521 EPtot = 22.971 152c152 < MNDOESCF= 22.970 --- > MNDOESCF= 22.971 155c155 < Etot = 67.456 EKtot = 53.429 EPtot = 14.026 --- > Etot = 67.456 EKtot = 53.430 EPtot = 14.026 162c162 < Etot = 67.433 EKtot = 61.311 EPtot = 6.122 --- > Etot = 67.434 EKtot = 61.311 EPtot = 6.122 --------------------------------------- possible FAILURE: check crambin_md.out.dif /home/zoran/amber9/test/qmmm2/crambin_2 228c228 < Etot = -1026.608 EKtot = 107.051 EPtot = -1133.659 --- > Etot = -1026.608 EKtot = 107.052 EPtot = -1133.659 --------------------------------------- possible FAILURE: check crambin_md_calc_mulliken.out.dif /home/zoran/amber9/test/qmmm2/crambin_2 437c437 < Etot = -1017.4109 EKtot = 83.4735 EPtot = -1100.8845 --- > Etot = -1017.4109 EKtot = 83.4736 EPtot = -1100.8845 539c539 < Etot = -1041.4284 EKtot = 96.0584 EPtot = -1137.4868 --- > Etot = -1041.4283 EKtot = 96.0584 EPtot = -1137.4868 --------------------------------------- possible FAILURE: check mdout.notimaged_md.dif /home/zoran/amber9/test/qmmm2/MG_QM_water_MM_AM1_periodic 238c238 < AM1ESCF= 120.433 --- > AM1ESCF= 120.434 --------------------------------------- possible FAILURE: check mdout.imaged_md.dif /home/zoran/amber9/test/qmmm2/MG_QM_water_MM_AM1_periodic 238c238 < AM1ESCF= 120.433 --- > AM1ESCF= 120.434 --------------------------------------- possible FAILURE: check mdout.img_center_md.dif /home/zoran/amber9/test/qmmm2/MG_QM_water_MM_AM1_periodic 238c238 < AM1ESCF= 120.433 --- > AM1ESCF= 120.434 --------------------------------------- possible FAILURE: check crambin_md_hot_start.out.dif /home/zoran/amber9/test/qmmm2/crambin 230c230 < Etot = -255.602 EKtot = 356.459 EPtot = -612.061 --- > Etot = -255.602 EKtot = 356.458 EPtot = -612.061 --------------------------------------- possible FAILURE: check restrt.dif /home/zoran/amber9/test/qmmm2/crambin 385c385 < 0.00699 -0.01560 -0.09655 0.06834 -0.36254 0.44843 --- > 0.00699 -0.01560 -0.09655 0.06833 -0.36254 0.44843 392c392 < 0.25663 -0.19323 -0.24737 0.02270 0.02456 0.04144 --- > 0.25664 -0.19323 -0.24737 0.02270 0.02456 0.04144 397c397 < 0.04448 -0.06923 0.04041 -0.01089 -0.17683 0.06500 --- > 0.04448 -0.06922 0.04041 -0.01089 -0.17683 0.06500 --------------------------------------- possible FAILURE: check MG_QM_water_MM.out.dif /home/zoran/amber9/test/qmmm2/MG_QM_water_MM_AM1_qmcut_ADDMM 201c201 < BOND = 867.727 ANGLE = 0. DIHED = 0. --- > BOND = 867.728 ANGLE = 0. DIHED = 0. 208c208 < VDWAALS = 1964.904 EEL = -18699.295 HBOND = 0. --- > VDWAALS = 1964.904 EEL = -18699.296 HBOND = 0. 216c216 < VDWAALS = 1964.904 EEL = -18699.295 HBOND = 0. --- > VDWAALS = 1964.904 EEL = -18699.296 HBOND = 0. --------------------------------------- possible FAILURE: check neb_qm_link.out.dif /home/zoran/amber9/test/qmmm2/neb_gb 425c425 < NEB RMS = 7.17436 --- > NEB RMS = 7.17437 647c647 < NEB RMS = 9.72269 --- > NEB RMS = 9.72270 788c788 < Energy for replicate 59 = -71.042 --- > Energy for replicate 59 = -71.043 869c869 < NEB RMS = 12.32652 --- > NEB RMS = 12.32653 872c872 < Etot = -3728.423 EKtot = 701.407 EPtot = -4429.830 --- > Etot = -3728.423 EKtot = 701.407 EPtot = -4429.831 942c942 < Total Energy of replicates = -4429.830 --- > Total Energy of replicates = -4429.831 951c951 < PM3ESCF= -3147.149 --- > PM3ESCF= -3147.150 1017c1017 < Total Energy of replicates = -4429.830 --- > Total Energy of replicates = -4429.831 1023c1023 < BOND = 19.903 ANGLE = 21.547 DIHED = 7.712 --- > BOND = 19.903 ANGLE = 21.547 DIHED = 7.713 1092c1092 < Total Energy of replicates = -4429.830 --- > Total Energy of replicates = -4429.831 --------------------------------------- possible FAILURE: check restrt.dif /home/zoran/amber9/test/qmmm2/neb_gb 115c115 < 2.1158 -1.9534 1.4209 2.1154 -1.9537 1.4349 --- > 2.1158 -1.9534 1.4209 2.1154 -1.9537 1.4350 295c295 < -0.0141 0.6761 -0.6803 0.5893 0.0236 -0.4763 --- > -0.0141 0.6761 -0.6803 0.5892 0.0236 -0.4763 297c297 < -2.9751 -4.3190 1.9615 -0.2642 -0.0300 0.7168 --- > -2.9751 -4.3189 1.9615 -0.2642 -0.0300 0.7168 319c319 < 0.6881 -0.5318 -0.3103 -0.6050 0.7836 -0.2290 --- > 0.6881 -0.5319 -0.3103 -0.6050 0.7836 -0.2290 346c346 < -1.3322 0.0895 -0.5763 -3.6090 1.8686 2.5432 --- > -1.3322 0.0896 -0.5763 -3.6090 1.8686 2.5432 386c386 < -0.0366 0.0839 -0.2558 0.0027 0.3198 -0.2804 --- > -0.0366 0.0839 -0.2558 0.0027 0.3198 -0.2803 --------------------------------------- possible FAILURE: check crambin_divcon.out.dif /home/zoran/amber9/test/qmmm2/crambin 96c96 < VDWAALS = 1996.492 EEL = -3263.700 EGB = 0. --- > VDWAALS = 1996.492 EEL = -3263.699 EGB = 0. 101,102c101,102 < BOND = 52.844 ANGLE = 71.870 DIHED = 175.650 < VDWAALS = 1919.029 EEL = -3263.721 EGB = 0. --- > BOND = 52.844 ANGLE = 71.869 DIHED = 175.650 > VDWAALS = 1919.028 EEL = -3263.721 EGB = 0. 108c108 < VDWAALS = 1829.840 EEL = -3263.747 EGB = 0. --- > VDWAALS = 1829.839 EEL = -3263.747 EGB = 0. 116c116 < VDWAALS = 1829.840 EEL = -3263.747 EGB = 0. --- > VDWAALS = 1829.839 EEL = -3263.747 EGB = 0. --------------------------------------- possible FAILURE: check 2pk4_stan.out.dif /home/zoran/amber9/test/qmmm2/2pk4 98,101c98,101 < BOND = 102.150 ANGLE = 358.630 DIHED = 679.810 < VDWAALS = 370.536 EEL = -3985.345 EGB = 0. < 1-4 VDW = 320.744 1-4 EEL = 2123.792 RESTRAINT = 0. < AM1ESCF = -277.206 --- > BOND = 102.150 ANGLE = 358.631 DIHED = 679.810 > VDWAALS = 370.534 EEL = -3985.346 EGB = 0. > 1-4 VDW = 320.745 1-4 EEL = 2123.793 RESTRAINT = 0. > AM1ESCF = -277.207 104,107c104,107 < BOND = 100.813 ANGLE = 357.771 DIHED = 679.722 < VDWAALS = 337.058 EEL = -3985.319 EGB = 0. < 1-4 VDW = 320.794 1-4 EEL = 2123.643 RESTRAINT = 0. < AM1ESCF = -279.749 --- > BOND = 100.814 ANGLE = 357.773 DIHED = 679.722 > VDWAALS = 337.053 EEL = -3985.321 EGB = 0. > 1-4 VDW = 320.795 1-4 EEL = 2123.644 RESTRAINT = 0. > AM1ESCF = -279.750 109,113c109,113 < 4 -3.886E+2 4.046E+1 9.323E+2 SG 319 < BOND = 99.172 ANGLE = 356.699 DIHED = 679.612 < VDWAALS = 299.751 EEL = -3985.285 EGB = 0. < 1-4 VDW = 320.852 1-4 EEL = 2123.454 RESTRAINT = 0. < AM1ESCF = -282.872 --- > 4 -3.886E+2 4.045E+1 9.323E+2 SG 319 > BOND = 99.172 ANGLE = 356.702 DIHED = 679.611 > VDWAALS = 299.743 EEL = -3985.287 EGB = 0. > 1-4 VDW = 320.852 1-4 EEL = 2123.456 RESTRAINT = 0. > AM1ESCF = -282.873 115,119c115,119 < 5 -4.370E+2 3.751E+1 8.450E+2 SG 319 < BOND = 97.154 ANGLE = 355.354 DIHED = 679.472 < VDWAALS = 258.742 EEL = -3985.238 EGB = 0. < 1-4 VDW = 320.916 1-4 EEL = 2123.214 RESTRAINT = 0. < AM1ESCF = -286.709 --- > 5 -4.371E+2 3.750E+1 8.449E+2 SG 319 > BOND = 97.155 ANGLE = 355.358 DIHED = 679.471 > VDWAALS = 258.729 EEL = -3985.241 EGB = 0. > 1-4 VDW = 320.917 1-4 EEL = 2123.217 RESTRAINT = 0. > AM1ESCF = -286.711 123,127c123,127 < 5 -4.370E+2 3.751E+1 8.450E+2 SG 319 < BOND = 97.154 ANGLE = 355.354 DIHED = 679.472 < VDWAALS = 258.742 EEL = -3985.238 EGB = 0. < 1-4 VDW = 320.916 1-4 EEL = 2123.214 RESTRAINT = 0. < AM1ESCF = -286.709 --- > 5 -4.371E+2 3.750E+1 8.449E+2 SG 319 > BOND = 97.155 ANGLE = 355.358 DIHED = 679.471 > VDWAALS = 258.729 EEL = -3985.241 EGB = 0. > 1-4 VDW = 320.917 1-4 EEL = 2123.217 RESTRAINT = 0. > AM1ESCF = -286.711 --------------------------------------- possible FAILURE: check amoeba_wat2.out.dif /home/zoran/amber9/test/amoeba_wat2 206a207 > EKCMT = 0. VIRIAL = 0. VOLUME = 0.0001 208a210 > Density = 0. --------------------------------------- possible FAILURE: check ash.mol2.dif /home/zoran/amber9/test/antechamber/ash 9,10c9,10 < 3 HH32 1.486 2.454 0.890 hc 1 ACE 0.066 < 4 HH33 1.486 2.454 0.890 hc 1 ACE 0.062 --- > 3 HH32 1.486 2.454 0.890 hc 1 ACE 0.067 > 4 HH33 1.486 2.454 0.890 hc 1 ACE 0.061 24c24 < 18 C2 4.713 6.129 0. c 1 ASH 0.639 --- > 18 C2 4.713 6.129 0. c 1 ASH 0.638 --------------------------------------- possible FAILURE: check DGN.mol2.dif /home/zoran/amber9/test/antechamber/guanine_amber 28c28 < 22 H21 1.963 -3.996 8.204 H 1 DGN 0.408 --- > 22 H21 1.963 -3.996 8.204 H 1 DGN 0.407 32c32 < 26 C3' 2.576 2.967 3.331 CT 1 DGN 0.120 --- > 26 C3' 2.576 2.967 3.331 CT 1 DGN 0.119 34c34 < 28 C2' 3.425 1.699 3.439 CT 1 DGN -0.148 --- > 28 C2' 3.425 1.699 3.439 CT 1 DGN -0.149 --------------------------------------- possible FAILURE: check Li.out.dif /home/zoran/amber9/test/pbsa_radi 66c66 < 1 -1.0847E+2 0. 0. Li+ 1 --- > 1 -1.0847E+2 2.8600E-34 3.7240E-34 Li+ 1 73c73 < 1 -1.0847E+2 0. 0. Li+ 1 --- > 1 -1.0847E+2 2.8600E-34 3.7240E-34 Li+ 1 --------------------------------------- possible FAILURE: check Na.out.dif /home/zoran/amber9/test/pbsa_radi 66c66 < 1 -8.2999E+1 0. 0. Na+ 1 --- > 1 -8.2999E+1 4.1453E-34 6.0712E-34 Na+ 1 73c73 < 1 -8.2999E+1 0. 0. Na+ 1 --- > 1 -8.2999E+1 4.1453E-34 6.0712E-34 Na+ 1 --------------------------------------- possible FAILURE: check K.out.dif /home/zoran/amber9/test/pbsa_radi 66c66 < 1 -6.4285E+1 0. 0. K+ 1 --- > 1 -6.4285E+1 7.5498E-35 1.2150E-34 K+ 1 73c73 < 1 -6.4285E+1 0. 0. K+ 1 --- > 1 -6.4285E+1 7.5498E-35 1.2150E-34 K+ 1 --------------------------------------- possible FAILURE: check Rb.out.dif /home/zoran/amber9/test/pbsa_radi 66c66 < 1 -5.8381E+1 0. 0. Rb 1 --- > 1 -5.8381E+1 1.1116E-34 1.9240E-34 Rb 1 73c73 < 1 -5.8381E+1 0. 0. Rb 1 --- > 1 -5.8381E+1 1.1116E-34 1.9240E-34 Rb 1 --------------------------------------- possible FAILURE: check Cs.out.dif /home/zoran/amber9/test/pbsa_radi 66c66 < 1 -4.9944E+1 0. 0. Cs 1 --- > 1 -4.9944E+1 6.5567E-35 1.1285E-34 Cs 1 73c73 < 1 -4.9944E+1 0. 0. Cs 1 --- > 1 -4.9944E+1 6.5567E-35 1.1285E-34 Cs 1 --------------------------------------- possible FAILURE: check F.out.dif /home/zoran/amber9/test/pbsa_radi 66c66 < 1 -1.3122E+2 0. 0. F 1 --- > 1 -1.3122E+2 1.0909E-32 1.8874E-32 F 1 73c73 < 1 -1.3122E+2 0. 0. F 1 --- > 1 -1.3122E+2 1.0909E-32 1.8874E-32 F 1 --------------------------------------- possible FAILURE: check Cl.out.dif /home/zoran/amber9/test/pbsa_radi 66c66 < 1 -1.0705E+2 0. 0. Cl 1 --- > 1 -1.0705E+2 1.0831E-33 1.5392E-33 Cl 1 73c73 < 1 -1.0705E+2 0. 0. Cl 1 --- > 1 -1.0705E+2 1.0831E-33 1.5392E-33 Cl 1 --------------------------------------- possible FAILURE: check IM.out.dif /home/zoran/amber9/test/pbsa_radi 66c66 < 1 -8.7070E+1 0. 0. IM 1 --- > 1 -8.7070E+1 3.4306E-33 5.9222E-33 IM 1 73c73 < 1 -8.7070E+1 0. 0. IM 1 --- > 1 -8.7070E+1 3.4306E-33 5.9222E-33 IM 1 --------------------------------------- possible FAILURE: check Br.out.dif /home/zoran/amber9/test/pbsa_radi 66c66 < 1 -9.3370E+1 0. 0. Br 1 --- > 1 -9.3370E+1 3.7768E-33 5.7477E-33 Br 1 73c73 < 1 -9.3370E+1 0. 0. Br 1 --- > 1 -9.3370E+1 3.7768E-33 5.7477E-33 Br 1 --------------------------------------- possible FAILURE: check I.out.dif /home/zoran/amber9/test/pbsa_radi 66c66 < 1 -8.7883E+1 0. 0. I 1 --- > 1 -8.7883E+1 8.1050E-34 1.0713E-33 I 1 73c73 < 1 -8.7883E+1 0. 0. I 1 --- > 1 -8.7883E+1 8.1050E-34 1.0713E-33 I 1 --------------------------------------- possible FAILURE: check MG.out.dif /home/zoran/amber9/test/pbsa_radi 66c66 < 1 -4.3335E+2 0. 0. MG 1 --- > 1 -4.3335E+2 2.4777E-33 4.2912E-33 MG 1 73c73 < 1 -4.3335E+2 0. 0. MG 1 --- > 1 -4.3335E+2 2.4777E-33 4.2912E-33 MG 1 --------------------------------------- possible FAILURE: check Ca.out.dif /home/zoran/amber9/test/pbsa_radi 66c66 < 1 -3.0844E+2 0. 0. Ca 1 --- > 1 -3.0844E+2 3.2258E-33 5.5671E-33 Ca 1 73c73 < 1 -3.0844E+2 0. 0. Ca 1 --- > 1 -3.0844E+2 3.2258E-33 5.5671E-33 Ca 1 --------------------------------------- possible FAILURE: check Zn.out.dif /home/zoran/amber9/test/pbsa_radi 66c66 < 1 -4.4420E+2 0. 0. Zn 1 --- > 1 -4.4420E+2 1.1344E-34 1.8056E-34 Zn 1 73c73 < 1 -4.4420E+2 0. 0. Zn 1 --- > 1 -4.4420E+2 1.1344E-34 1.8056E-34 Zn 1 ---------------------------------------