possible FAILURE: check nma.out.dif /usr/local/amber9/test/qmmm2/pure_QM_MD 151c151 < 9 -4.774E+1 1.440E+1 5.237E+1 C 5 --- > 9 -4.774E+1 1.441E+1 5.238E+1 C 5 --------------------------------------- possible FAILURE: check nma_md_doublet.out.dif /usr/local/amber9/test/qmmm2/pure_QM_MD 110c110 < Etot = 231.695 EKtot = 9.879 EPtot = 221.816 --- > Etot = 231.695 EKtot = 9.878 EPtot = 221.816 173c173 < Etot = 231.666 EKtot = 16.639 EPtot = 215.027 --- > Etot = 231.666 EKtot = 16.640 EPtot = 215.027 --------------------------------------- possible FAILURE: check amoeba_jac.mdout.dif /usr/local/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 /usr/local/amber9/test/antechamber/ash 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 0.045 > 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 30,31c30,31 < 24 H2 6.360 8.648 0.890 h1 1 NME 0.035 < 25 H3 6.360 8.648 0.890 h1 1 NME 0.030 --- > 24 H2 6.360 8.648 0.890 h1 1 NME 0.036 > 25 H3 6.360 8.648 0.890 h1 1 NME 0.029 --------------------------------------- possible FAILURE: check sustiva.mol2.dif /usr/local/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 0.050 10,11c10,11 < 4 C3 0.290 0.932 0.158 c3 1 SUS 0.315 < 5 C4 1.635 0.352 0.032 c1 1 SUS 0.196 --- > 4 C3 0.290 0.932 0.158 c3 1 SUS 0.314 > 5 C4 1.635 0.352 0.032 c1 1 SUS 0.197 21,23c21,23 < 15 C9 0.117 1.500 1.582 c3 1 SUS 0.619 < 16 F1 1.056 2.097 1.693 f 1 SUS 0.229 < 17 F2 0.170 0.536 2.480 f 1 SUS 0.230 --- > 15 C9 0.117 1.500 1.582 c3 1 SUS 0.620 > 16 F1 1.056 2.097 1.693 f 1 SUS 0.228 > 17 F2 0.170 0.536 2.480 f 1 SUS 0.231 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 33c33 < 27 C13 2.892 1.817 0.700 ca 1 SUS 0.066 --- > 27 C13 2.892 1.817 0.700 ca 1 SUS 0.067 35c35 < 29 C14 1.772 2.262 0.018 ca 1 SUS 0.019 --- > 29 C14 1.772 2.262 0.018 ca 1 SUS 0.018 --------------------------------------- possible FAILURE: check DGN.mol2.dif /usr/local/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 --------------------------------------- possible FAILURE: check nma.out.dif /usr/local/amber9/test/qmmm2/pure_QM_MD 151c151 < 9 -4.774E+1 1.440E+1 5.237E+1 C 5 --- > 9 -4.774E+1 1.441E+1 5.238E+1 C 5 --------------------------------------- possible FAILURE: check nma_md_doublet.out.dif /usr/local/amber9/test/qmmm2/pure_QM_MD 110c110 < Etot = 231.695 EKtot = 9.879 EPtot = 221.816 --- > Etot = 231.695 EKtot = 9.878 EPtot = 221.816 173c173 < Etot = 231.666 EKtot = 16.639 EPtot = 215.027 --- > Etot = 231.666 EKtot = 16.640 EPtot = 215.027 --------------------------------------- possible FAILURE: check amoeba_jac.mdout.dif /usr/local/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 /usr/local/amber9/test/antechamber/ash 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 0.045 > 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 30,31c30,31 < 24 H2 6.360 8.648 0.890 h1 1 NME 0.035 < 25 H3 6.360 8.648 0.890 h1 1 NME 0.030 --- > 24 H2 6.360 8.648 0.890 h1 1 NME 0.036 > 25 H3 6.360 8.648 0.890 h1 1 NME 0.029 --------------------------------------- possible FAILURE: check sustiva.mol2.dif /usr/local/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 0.050 10,11c10,11 < 4 C3 0.290 0.932 0.158 c3 1 SUS 0.315 < 5 C4 1.635 0.352 0.032 c1 1 SUS 0.196 --- > 4 C3 0.290 0.932 0.158 c3 1 SUS 0.314 > 5 C4 1.635 0.352 0.032 c1 1 SUS 0.197 21,23c21,23 < 15 C9 0.117 1.500 1.582 c3 1 SUS 0.619 < 16 F1 1.056 2.097 1.693 f 1 SUS 0.229 < 17 F2 0.170 0.536 2.480 f 1 SUS 0.230 --- > 15 C9 0.117 1.500 1.582 c3 1 SUS 0.620 > 16 F1 1.056 2.097 1.693 f 1 SUS 0.228 > 17 F2 0.170 0.536 2.480 f 1 SUS 0.231 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 33c33 < 27 C13 2.892 1.817 0.700 ca 1 SUS 0.066 --- > 27 C13 2.892 1.817 0.700 ca 1 SUS 0.067 35c35 < 29 C14 1.772 2.262 0.018 ca 1 SUS 0.019 --- > 29 C14 1.772 2.262 0.018 ca 1 SUS 0.018 --------------------------------------- possible FAILURE: check DGN.mol2.dif /usr/local/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 --------------------------------------- possible FAILURE: check rem.log.dif /usr/local/amber9/test/rem_gb_4rep 10,11c10,11 < 1 -1.00 312.29 -6.88 400.00 400.00 1.00 < 2 -1.00 323.41 -8.82 350.00 350.00 0. --- > 1 0.94 315.29 -7.58 400.00 350.00 1.00 > 2 1.07 323.41 -8.82 350.00 400.00 1.00 15,16c15,16 < 1 -1.00 260.87 -0.67 400.00 400.00 0.67 < 2 0.96 322.27 -8.54 350.00 325.00 0. --- > 1 0.96 234.52 -2.65 350.00 325.00 0.67 > 2 -1.00 348.67 -5.62 400.00 400.00 0.67 20,21c20,21 < 1 0.94 356.11 -8.56 400.00 350.00 0.50 < 2 0.96 322.87 -12.10 325.00 300.00 1.00 --- > 1 0.96 308.08 -12.02 325.00 300.00 1.00 > 2 0.94 373.57 -9.48 400.00 350.00 0.50 23c23 < 4 1.07 259.61 -3.51 350.00 400.00 0.50 --- > 4 1.07 259.61 -3.51 350.00 400.00 1.00 25,26c25,26 < 1 0.96 285.11 -5.32 350.00 325.00 0.40 < 2 1.15 234.76 -3.24 300.00 400.00 0.80 --- > 1 1.15 251.51 -8.35 300.00 400.00 0.80 > 2 0.96 282.62 0.73 350.00 325.00 0.80 --------------------------------------- possible FAILURE: check reminfo.000.dif /usr/local/amber9/test/rem_gb_4rep 16,20c16,20 < NSTEP = 100 TIME(PS) = 100.800 TEMP(K) = 234.76 PRESS = 0. < Etot = 21.0164 EKtot = 24.2585 EPtot = -3.2421 < BOND = 14.3725 ANGLE = 19.8208 DIHED = 25.4361 < 1-4 NB = 5.7103 1-4 EEL = 182.5250 VDWAALS = -5.9319 < EELEC = -213.6574 EGB = -31.5175 RESTRAINT = 0. --- > NSTEP = 100 TIME(PS) = 100.800 TEMP(K) = 251.51 PRESS = 0. > Etot = 17.6419 EKtot = 25.9891 EPtot = -8.3471 > BOND = 7.5332 ANGLE = 19.5671 DIHED = 27.5724 > 1-4 NB = 6.4294 1-4 EEL = 182.8760 VDWAALS = -5.6629 > EELEC = -215.2979 EGB = -31.3645 RESTRAINT = 0. ---------------------------------------