Hi Zoran,
These are all minor round off differences and nothing to worry about with
the exception of:
/home/zoran/amber9/test/qmmm2/2pk4
Which still looks like roundoff but has a few too many differences to be
entirely comfortable with. This is a very specific test though that uses
divcon to do the QM part of the QMMM run and would require you to set idc>0
in the qmmm namelist. If you do not intend to do QM simulations other than
the standard built in QMMM algorithm, or have no idea what I am talking
about, then you can safely ignore this.
All the best
Ross
> -----Original Message-----
> From: amber-bounces.ambermd.org [mailto:amber-bounces.ambermd.org] On
> Behalf Of zoran matovic
> Sent: Wednesday, January 13, 2010 7:57 AM
> To: amber.ambermd.org
> Subject: [AMBER] TEST_FAILURES.diff
> Importance: High
>
> Dear AMBER users,
> Please, have a look my TEST_FAILURES.diff file. Does it any imortant
> failure I should worry about?
>
> Have a nice day to all of you.
>
> zoran
>
> possible FAILURE: check nma.out.dif
> /home/zoran/amber9/test/qmmm2/pure_QM_MD
> 151c151
> < 9 -4.774E+1 1.440E+1 5.237E+1 C 5
> ---
> > 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
> ---------------------------------------
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Received on Wed Jan 13 2010 - 10:00:02 PST
