Thanks Ross
The answer is of great importance for my group
have a nice day
zoran
----- Original Message -----
From: "Ross Walker" <ross.rosswalker.co.uk>
To: "'AMBER Mailing List'" <amber.ambermd.org>
Sent: Wednesday, January 13, 2010 6:38 PM
Subject: RE: [AMBER] TEST_FAILURES.diff
> 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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> AMBER.ambermd.org
> http://lists.ambermd.org/mailman/listinfo/amber
--------------------------------------------------------------------------------
No virus found in this incoming message.
Checked by AVG - www.avg.com
Version: 9.0.725 / Virus Database: 270.14.139/2619 - Release Date: 01/13/10
20:35:00
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Received on Thu Jan 14 2010 - 06:00:02 PST
