possible FAILURE: check mdout.jar.dif /home/yuzhih/apps/amber9/test/jar 180c180 < EELEC = 79.1435 EGB = -2602.0110 RESTRAINT = 0.0815 --- > EELEC = 79.1435 EGB = -2602.0109 RESTRAINT = 0.0815 --------------------------------------- possible FAILURE: check neb_qm_link.out.dif /home/yuzhih/apps/amber9/test/qmmm2/neb_gb 502c502 < Etot = -4160.254 EKtot = 432.427 EPtot = -4592.681 --- > Etot = -4160.254 EKtot = 432.426 EPtot = -4592.681 --------------------------------------- possible FAILURE: check crambin_divcon.out.dif /home/yuzhih/apps/amber9/test/qmmm2/crambin 80a81,84 > QMMM: Warning: No Convergence in SCF Calculation; > QMMM: Maximum Iteraction Count Has Been Reached > QMMM: Job will continue with unconverged SCF > QMMM: Energies and forces this step will not be accurate 82c86 < 1 1.580E+3 2.654E+2 4.228E+3 SG 373 --- > 1 3.043E+4 2.835E+2 4.236E+3 SG 373 86,110c90,130 < PM3ESCF = -86.298 < NSTEP ENERGY RMS GMAX NAME NUMBER < 2 1.519E+3 2.585E+2 4.118E+3 SG 373 < BOND = 53.050 ANGLE = 71.897 DIHED = 175.656 < VDWAALS = 2063.316 EEL = -3261.697 EGB = 0. < 1-4 VDW = 179.436 1-4 EEL = 2324.263 RESTRAINT = 0. < PM3ESCF = -86.357 < NSTEP ENERGY RMS GMAX NAME NUMBER < 3 1.450E+3 2.505E+2 3.989E+3 SG 373 < BOND = 52.957 ANGLE = 71.884 DIHED = 175.653 < VDWAALS = 1996.492 EEL = -3263.700 EGB = 0. < 1-4 VDW = 179.440 1-4 EEL = 2324.262 RESTRAINT = 0. < PM3ESCF = -86.428 < NSTEP ENERGY RMS GMAX NAME NUMBER < 4 1.372E+3 2.413E+2 3.841E+3 SG 373 < BOND = 52.844 ANGLE = 71.870 DIHED = 175.650 < VDWAALS = 1919.029 EEL = -3263.721 EGB = 0. < 1-4 VDW = 179.444 1-4 EEL = 2324.260 RESTRAINT = 0. < PM3ESCF = -86.517 < NSTEP ENERGY RMS GMAX NAME NUMBER < 5 1.283E+3 2.307E+2 3.670E+3 SG 373 < BOND = 52.706 ANGLE = 71.855 DIHED = 175.646 < VDWAALS = 1829.840 EEL = -3263.747 EGB = 0. < 1-4 VDW = 179.449 1-4 EEL = 2324.257 RESTRAINT = 0. < PM3ESCF = -86.627 --- > PM3ESCF = 28765.482 > QMMM: Warning: No Convergence in SCF Calculation; > QMMM: Maximum Iteraction Count Has Been Reached > QMMM: Job will continue with unconverged SCF > QMMM: Energies and forces this step will not be accurate > NSTEP ENERGY RMS GMAX NAME NUMBER > 2 4.345E+4 2.835E+2 4.138E+3 SG 373 > BOND = 53.051 ANGLE = 71.893 DIHED = 175.654 > VDWAALS = 2066.953 EEL = -3261.699 EGB = 0. > 1-4 VDW = 179.435 1-4 EEL = 2324.264 RESTRAINT = 0. > PM3ESCF = 41847.121 > QMMM: Warning: No Convergence in SCF Calculation; > QMMM: Maximum Iteraction Count Has Been Reached > QMMM: Job will continue with unconverged SCF > QMMM: Energies and forces this step will not be accurate > NSTEP ENERGY RMS GMAX NAME NUMBER > 3 3.810E+4 2.756E+2 4.084E+3 SG 373 > BOND = 53.016 ANGLE = 71.885 DIHED = 175.652 > VDWAALS = 2041.238 EEL = -3263.690 EGB = 0. > 1-4 VDW = 179.436 1-4 EEL = 2324.264 RESTRAINT = 0. > PM3ESCF = 36523.979 > QMMM: Warning: No Convergence in SCF Calculation; > QMMM: Maximum Iteraction Count Has Been Reached > QMMM: Job will continue with unconverged SCF > QMMM: Energies and forces this step will not be accurate > NSTEP ENERGY RMS GMAX NAME NUMBER > 4 2.851E+4 2.578E+2 4.026E+3 SG 227 > BOND = 52.973 ANGLE = 71.876 DIHED = 175.648 > VDWAALS = 2010.289 EEL = -3263.699 EGB = 0. > 1-4 VDW = 179.436 1-4 EEL = 2324.264 RESTRAINT = 0. > PM3ESCF = 26961.680 > QMMM: Warning: No Convergence in SCF Calculation; > QMMM: Maximum Iteraction Count Has Been Reached > QMMM: Job will continue with unconverged SCF > QMMM: Energies and forces this step will not be accurate > NSTEP ENERGY RMS GMAX NAME NUMBER > 5 2.692E+4 2.673E+2 3.951E+3 SG 373 > BOND = 52.918 ANGLE = 71.869 DIHED = 175.647 > VDWAALS = 1971.769 EEL = -3263.707 EGB = 0. > 1-4 VDW = 179.437 1-4 EEL = 2324.263 RESTRAINT = 0. > PM3ESCF = 25409.885 114,118c134,138 < 5 1.283E+3 2.307E+2 3.670E+3 SG 373 < BOND = 52.706 ANGLE = 71.855 DIHED = 175.646 < VDWAALS = 1829.840 EEL = -3263.747 EGB = 0. < 1-4 VDW = 179.449 1-4 EEL = 2324.257 RESTRAINT = 0. < PM3ESCF = -86.627 --- > 5 2.692E+4 2.673E+2 3.951E+3 SG 373 > BOND = 52.918 ANGLE = 71.869 DIHED = 175.647 > VDWAALS = 1971.769 EEL = -3263.707 EGB = 0. > 1-4 VDW = 179.437 1-4 EEL = 2324.263 RESTRAINT = 0. > PM3ESCF = 25409.885 --------------------------------------- possible FAILURE: check amoeba_jac.mdout.dif /home/yuzhih/apps/amber9/test/amoeba_jac 206c206 < EKCMT = 0. VIRIAL = 0. VOLUME = 0.0013 --- > EKCMT = 0. VIRIAL = 0. VOLUME = 0.0028 --------------------------------------- possible FAILURE: check ash.mol2.dif /home/yuzhih/apps/amber9/test/antechamber/ash 10c10 < 4 HH33 1.486 2.454 0.890 hc 1 ACE 0.062 --- > 4 HH33 1.486 2.454 0.890 hc 1 ACE 0.063 12,18c12,18 < 6 O 4.391 1.877 0. o 1 ACE 0.606 < 7 N 3.555 3.970 0. n 1 ASH 0.575 < 8 H 2.733 4.556 0. hn 1 ASH 0.334 < 9 CA 4.853 4.614 0. c3 1 ASH 0.047 < 10 HA 5.408 4.316 0.890 h1 1 ASH 0.111 < 11 CB 5.661 4.221 1.232 c3 1 ASH 0.150 < 12 HB2 5.809 3.141 1.241 hc 1 ASH 0.105 --- > 6 O 4.391 1.877 0. o 1 ACE 0.605 > 7 N 3.555 3.970 0. n 1 ASH 0.574 > 8 H 2.733 4.556 0. hn 1 ASH 0.333 > 9 CA 4.853 4.614 0. c3 1 ASH 0.046 > 10 HA 5.408 4.316 0.890 h1 1 ASH 0.113 > 11 CB 5.661 4.221 1.232 c3 1 ASH 0.149 > 12 HB2 5.809 3.141 1.241 hc 1 ASH 0.104 20,22c20,22 < 14 CG 7.019 4.919 1.195 c 1 ASH 0.647 < 15 OD1 7.962 4.313 0.620 o 1 ASH 0.570 < 16 OD2 7.099 6.052 1.741 oh 1 ASH 0.600 --- > 14 CG 7.019 4.919 1.195 c 1 ASH 0.646 > 15 OD1 7.962 4.313 0.620 o 1 ASH 0.569 > 16 OD2 7.099 6.052 1.741 oh 1 ASH 0.601 24c24 < 18 C2 4.713 6.129 0. c 1 ASH 0.639 --- > 18 C2 4.713 6.129 0. c 1 ASH 0.637 27,28c27,28 < 21 H4 6.737 6.359 0. hn 1 NME 0.340 < 22 C1 5.846 8.284 0. c3 1 NME 0.076 --- > 21 H4 6.737 6.359 0. hn 1 NME 0.339 > 22 C1 5.846 8.284 0. c3 1 NME 0.077 31c31 < 25 H3 6.360 8.648 0.890 h1 1 NME 0.030 --- > 25 H3 6.360 8.648 0.890 h1 1 NME 0.029 --------------------------------------- possible FAILURE: check sustiva.mol2.dif /home/yuzhih/apps/amber9/test/antechamber/sustiva 7c7 < 1 C1 0.728 1.403 0.255 ca 1 SUS 0.049 --- > 1 C1 0.728 1.403 0.255 ca 1 SUS 0.048 11c11 < 5 C4 1.635 0.352 0.032 c1 1 SUS 0.196 --- > 5 C4 1.635 0.352 0.032 c1 1 SUS 0.195 17c17 < 11 H4 3.975 0.806 2.390 hc 1 SUS 0.082 --- > 11 H4 3.975 0.806 2.390 hc 1 SUS 0.083 21c21 < 15 C9 0.117 1.500 1.582 c3 1 SUS 0.619 --- > 15 C9 0.117 1.500 1.582 c3 1 SUS 0.617 24,25c24,25 < 18 F3 1.047 2.380 1.866 f 1 SUS 0.214 < 19 O1 0.232 2.048 0.712 os 1 SUS 0.376 --- > 18 F3 1.047 2.380 1.866 f 1 SUS 0.215 > 19 O1 0.232 2.048 0.712 os 1 SUS 0.375 28c28 < 22 N1 1.964 1.696 1.242 n 1 SUS 0.474 --- > 22 N1 1.964 1.696 1.242 n 1 SUS 0.473 30c30 < 24 C11 1.919 0.369 0.836 ca 1 SUS 0.109 --- > 24 C11 1.919 0.369 0.836 ca 1 SUS 0.108 --------------------------------------- possible FAILURE: check DGN.mol2.dif /home/yuzhih/apps/amber9/test/antechamber/guanine_amber 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 ---------------------------------------