possible FAILURE: check crambin_md_calc_mulliken.out.dif /usr/local/amber9/test/qmmm2/crambin_2 199c199 < Etot = -1019.2203 EKtot = 17.4915 EPtot = -1036.7117 --- > Etot = -1019.2203 EKtot = 17.4914 EPtot = -1036.7117 --------------------------------------- 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 10,18c10,18 < 4 HH33 1.486 2.454 0.890 hc 1 ACE 0.062 < 5 C 3.427 2.641 0. c 1 ACE 0.662 < 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 --- > 4 HH33 1.486 2.454 0.890 hc 1 ACE 0.061 > 5 C 3.427 2.641 0. c 1 ACE 0.661 > 6 O 4.391 1.877 0. o 1 ACE 0.608 > 7 N 3.555 3.970 0. n 1 ASH 0.576 > 8 H 2.733 4.556 0. hn 1 ASH 0.336 > 9 CA 4.853 4.614 0. c3 1 ASH 0.050 > 10 HA 5.408 4.316 0.890 h1 1 ASH 0.107 > 11 CB 5.661 4.221 1.232 c3 1 ASH 0.152 > 12 HB2 5.809 3.141 1.241 hc 1 ASH 0.107 21c21 < 15 OD1 7.962 4.313 0.620 o 1 ASH 0.570 --- > 15 OD1 7.962 4.313 0.620 o 1 ASH 0.571 24,25c24,25 < 18 C2 4.713 6.129 0. c 1 ASH 0.639 < 19 O1 3.601 6.653 0. o 1 ASH 0.625 --- > 18 C2 4.713 6.129 0. c 1 ASH 0.640 > 19 O1 3.601 6.653 0. o 1 ASH 0.624 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 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 0.197 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 0.620 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 /usr/local/amber9/test/antechamber/guanine_amber 15c15 < 9 C1' 2.468 0.738 4.147 CT 1 DGN 0.261 --- > 9 C1' 2.468 0.738 4.147 CT 1 DGN 0.260 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 ---------------------------------------