Jonathan,
Apparently if you want to see the same/consistent nonpolar solvation
energies between the GB and PB, you will need to use the same values
for the surface tension and offset. The script allows you to set these
values for both GB and PB parts separately. There are many values used
in the literature and I don't want to get into the debate on which set
of values is better, so just set the values for PB to be the same as
the default values for GB as described in the script.
To be comparable with the GB, you'll need to set inp=1, i.e. without
the EDISPER.
All the best,
Ray
On Thu, Dec 20, 2012 at 11:54 AM, Jonathan Gough
<jonathan.d.gough.gmail.com> wrote:
> Thanks Ray,
>
> Can you advise how or what to set the surface tension coefficients at?
>
> My understanding is that if inp=2, then I need to use:
>
> radiopt=1, cavity_surften=0.005, cavity_offset= 0.86
>
> however, when I add those to the input I get the following error.
>
>
> Beginning PB calculations with /home/jonathan/amber12/bin/mmpbsa_py_energy
> calculating complex contribution...
> CalcError: /home/jonathan/amber12/bin/mmpbsa_py_energy failed with prmtop
> ../complex.prmtop!
> Exiting. All files have been retained
>
> Where _MMPBSA_complex_pb.mdout.0
>
> only has the following:
>
> Reading parm file (../complex.prmtop)
> title:
> default_name
> mm_options: e_debug=3
> mm_options: ipb=2
> mm_options: inp=2
> mm_options: epsin=1.000000
> mm_options: epsout=80.000000
> mm_options: smoothopt=1
> mm_options: istrng=100.000000
> mm_options: radiopt=1
> mm_options: dprob=1.400000
> mm_options: iprob=2.000000
> mm_options: npbopt=0
> mm_options: solvopt=1
> mm_options: accept=0.001000
> mm_options: maxitn=1000
> mm_options: fillratio=4.000000
> mm_options: space=0.500000
> mm_options: nfocus=2
> mm_options: fscale=8
> mm_options: bcopt=5
> mm_options: eneopt=2
> mm_options: cutnb=0.000000
> mm_options: sprob=0.557000
> mm_options: cavity_surften=0.005000
> mm_options: cavity_offset=0.860000
> Processing ASCII trajectory (_MMPBSA_complex.mdcrd.0)
>
> Processing frame 1
> iter Total bad vdW elect nonpolar EPB
> frms
> eff.c(2660) enb14 --> 349.324
> eff.c(2661) eel14 --> 3470.015
>
>
>
> I got a similar error previously when I left out the default paramaters -
> inp=1, radiopt=0
>
>
> On Thu, Dec 20, 2012 at 2:05 PM, Ray Luo, Ph.D. <ray.luo.uci.edu> wrote:
>
>> You are not setting the surface tension coefficients for the nonpolar
>> solvation energy. The default values were for inp=2. If you look at
>> the EPB and EGB, they are qualitatively consistent.
>>
>> Ray
>>
>> On Thu, Dec 20, 2012 at 10:58 AM, Jonathan Gough
>> <jonathan.d.gough.gmail.com> wrote:
>> > Tried again with basic generic parameters. The PB results are
>> > still bizarre.
>> >
>> > I'm getting the same values on 2 different machines using 2 different
>> OS's
>> >
>> > Files are attached.
>> >
>> > | Run on Thu Dec 20 13:46:36 2012
>> > |
>> > |Input file:
>> > |--------------------------------------------------------------
>> > |Input file for running PB and GB
>> > |&general
>> > | interval=10,
>> > | verbose=1,
>> > |# entropy=1,
>> > |/
>> > |&gb
>> > | saltcon=0.100
>> > |/
>> > |&pb
>> > | istrng=0.100, inp=1, radiopt=0
>> > |/
>> > |&alanine_scanning
>> > |/
>> > |--------------------------------------------------------------
>> > |MMPBSA.py Version=12.0
>> > |Solvated complex topology file: ../eq9-tip3.prmtop
>> > |Complex topology file: ../complex.prmtop
>> > |Receptor topology file: ../protein.prmtop
>> > |Ligand topology file: ../peptide.prmtop
>> > |Mutant complex topology file: complex103.prmtop
>> > |Mutant receptor topology file: ../protein.prmtop
>> > |Mutant ligand topology file: peptide103.prmtop
>> > |Initial mdcrd(s): prod1.mdcrd.gz
>> > |
>> > |Receptor mask: ":1-87"
>> > |Ligand mask: ":88-106"
>> > |
>> > |Calculations performed using 50 complex frames.
>> > |Poisson Boltzmann calculations performed using internal PBSA solver in
>> > mmpbsa_py_energy
>> > |
>> > |All units are reported in kcal/mole.
>> >
>> -------------------------------------------------------------------------------
>> >
>> -------------------------------------------------------------------------------
>> >
>> > GENERALIZED BORN:
>> >
>> > Complex:
>> > Energy Component Average Std. Dev. Std. Err. of
>> > Mean
>> >
>> -------------------------------------------------------------------------------
>> > VDWAALS -682.0769 18.1879
>> > 2.5722
>> > EEL -7105.7544 89.2399
>> > 12.6204
>> > EGB -1761.1677 86.3443
>> > 12.2109
>> > ESURF 53.3449 2.1585
>> > 0.3053
>> >
>> > G gas -7787.8313 96.7750
>> > 13.6861
>> > G solv -1707.8227 84.8790
>> > 12.0037
>> >
>> > TOTAL -9495.6540 29.2096
>> > 4.1309
>> >
>> >
>> > Receptor:
>> > Energy Component Average Std. Dev. Std. Err. of
>> > Mean
>> >
>> -------------------------------------------------------------------------------
>> > VDWAALS -533.1672 13.2827
>> > 1.8785
>> > EEL -5893.7948 63.9261
>> > 9.0405
>> > EGB -1484.4252 64.3861
>> > 9.1056
>> > ESURF 47.8004 1.2265
>> > 0.1734
>> >
>> > G gas -6426.9620 65.9628
>> > 9.3285
>> > G solv -1436.6247 63.5284
>> > 8.9843
>> >
>> > TOTAL -7863.5867 21.2503
>> > 3.0052
>> >
>> >
>> > Ligand:
>> > Energy Component Average Std. Dev. Std. Err. of
>> > Mean
>> >
>> -------------------------------------------------------------------------------
>> > VDWAALS -51.4980 4.9814
>> > 0.7045
>> > EEL -1112.7783 32.3386
>> > 4.5734
>> > EGB -431.0815 28.6901
>> > 4.0574
>> > ESURF 17.2915 0.2743
>> > 0.0388
>> >
>> > G gas -1164.2764 31.9185
>> > 4.5140
>> > G solv -413.7901 28.5145
>> > 4.0326
>> >
>> > TOTAL -1578.0664 10.4672
>> > 1.4803
>> >
>> >
>> > Differences (Complex - Receptor - Ligand):
>> > Energy Component Average Std. Dev. Std. Err. of
>> > Mean
>> >
>> -------------------------------------------------------------------------------
>> > VDWAALS -97.4117 14.5839
>> > 2.0625
>> > EEL -99.1813 28.4013
>> > 4.0166
>> > EGB 154.3390 31.8477
>> > 4.5039
>> > ESURF -11.7470 1.7622
>> > 0.2492
>> >
>> > DELTA G gas -196.5929 38.2549
>> > 5.4101
>> > DELTA G solv 142.5921 30.4919
>> > 4.3122
>> >
>> > DELTA TOTAL -54.0009 9.8976
>> > 1.3997
>> >
>> >
>> >
>> -------------------------------------------------------------------------------
>> >
>> -------------------------------------------------------------------------------
>> > K103A MUTANT:
>> > GENERALIZED BORN:
>> >
>> > Complex:
>> > Energy Component Average Std. Dev. Std. Err. of
>> > Mean
>> >
>> -------------------------------------------------------------------------------
>> > VDWAALS -676.7151 17.8731
>> > 2.5276
>> > EEL -6952.8738 78.5670
>> > 11.1111
>> > EGB -1849.4765 75.0327
>> > 10.6112
>> > ESURF 53.7723 2.0673
>> > 0.2924
>> >
>> > G gas -7629.5889 83.9892
>> > 11.8779
>> > G solv -1795.7042 73.8494
>> > 10.4439
>> >
>> > TOTAL -9425.2932 28.2685
>> > 3.9978
>> >
>> >
>> > Receptor:
>> > Energy Component Average Std. Dev. Std. Err. of
>> > Mean
>> >
>> -------------------------------------------------------------------------------
>> > VDWAALS -533.1672 13.2827
>> > 1.8785
>> > EEL -5893.7948 63.9261
>> > 9.0405
>> > EGB -1484.4252 64.3861
>> > 9.1056
>> > ESURF 47.8004 1.2265
>> > 0.1734
>> >
>> > G gas -6426.9620 65.9628
>> > 9.3285
>> > G solv -1436.6247 63.5284
>> > 8.9843
>> >
>> > TOTAL -7863.5867 21.2503
>> > 3.0052
>> >
>> >
>> > Ligand:
>> > Energy Component Average Std. Dev. Std. Err. of
>> > Mean
>> >
>> -------------------------------------------------------------------------------
>> > VDWAALS -50.2227 4.8232
>> > 0.6821
>> > EEL -1016.8797 17.7425
>> > 2.5092
>> > EGB -457.0862 14.1321
>> > 1.9986
>> > ESURF 17.2581 0.2073
>> > 0.0293
>> >
>> > G gas -1067.1023 17.7434
>> > 2.5093
>> > G solv -439.8281 14.0642
>> > 1.9890
>> >
>> > TOTAL -1506.9304 10.0612
>> > 1.4229
>> >
>> >
>> > Differences (Complex - Receptor - Ligand):
>> > Energy Component Average Std. Dev. Std. Err. of
>> > Mean
>> >
>> -------------------------------------------------------------------------------
>> > VDWAALS -93.3253 14.0196
>> > 1.9827
>> > EEL -42.1993 27.3134
>> > 3.8627
>> > EGB 92.0348 27.6026
>> > 3.9036
>> > ESURF -11.2862 1.7042
>> > 0.2410
>> >
>> > DELTA G gas -135.5246 33.3161
>> > 4.7116
>> > DELTA G solv 80.7486 26.7078
>> > 3.7771
>> >
>> > DELTA TOTAL -54.7760 9.4931
>> > 1.3425
>> >
>> >
>> >
>> -------------------------------------------------------------------------------
>> >
>> -------------------------------------------------------------------------------
>> >
>> > RESULT OF ALANINE SCANNING: (K103A) DELTA DELTA G binding = 0.7751
>> +/-
>> > 1.6145
>> >
>> -------------------------------------------------------------------------------
>> >
>> -------------------------------------------------------------------------------
>> >
>> > POISSON BOLTZMANN:
>> >
>> > Complex:
>> > Energy Component Average Std. Dev. Std. Err. of
>> > Mean
>> >
>> -------------------------------------------------------------------------------
>> > VDWAALS -682.0769 18.1879
>> > 2.5722
>> > EEL -7105.7544 89.2399
>> > 12.6204
>> > EPB -1843.3860 84.3276
>> > 11.9257
>> > ENPOLAR -7895.3567 338.1798
>> > 47.8258
>> >
>> > G gas -7787.8313 96.7750
>> > 13.6861
>> > G solv -9738.7428 394.3993
>> > 55.7765
>> >
>> > TOTAL -17526.5741 327.0635
>> > 46.2538
>> >
>> >
>> > Receptor:
>> > Energy Component Average Std. Dev. Std. Err. of
>> > Mean
>> >
>> -------------------------------------------------------------------------------
>> > VDWAALS -533.1672 13.2827
>> > 1.8785
>> > EEL -5893.7948 63.9261
>> > 9.0405
>> > EPB -1542.5632 63.4845
>> > 8.9781
>> > ENPOLAR -7113.1093 149.7471
>> > 21.1774
>> >
>> > G gas -6426.9620 65.9628
>> > 9.3285
>> > G solv -8655.6724 200.2324
>> > 28.3171
>> >
>> > TOTAL -15082.6345 155.0666
>> > 21.9297
>> >
>> >
>> > Ligand:
>> > Energy Component Average Std. Dev. Std. Err. of
>> > Mean
>> >
>> -------------------------------------------------------------------------------
>> > VDWAALS -51.4980 4.9814
>> > 0.7045
>> > EEL -1112.7783 32.3386
>> > 4.5734
>> > EPB -441.3410 28.3329
>> > 4.0069
>> > ENPOLAR -2792.9997 46.4237
>> > 6.5653
>> >
>> > G gas -1164.2764 31.9185
>> > 4.5140
>> > G solv -3234.3407 63.5687
>> > 8.9900
>> >
>> > TOTAL -4398.6171 45.0261
>> > 6.3677
>> >
>> >
>> > Differences (Complex - Receptor - Ligand):
>> > Energy Component Average Std. Dev. Std. Err. of
>> > Mean
>> >
>> -------------------------------------------------------------------------------
>> > VDWAALS -97.4117 14.5839
>> > 2.0625
>> > EEL -99.1813 28.4013
>> > 4.0166
>> > EPB 140.5181 31.4729
>> > 4.4509
>> > ENPOLAR 2010.7523 295.3602
>> > 41.7702
>> > EDISPER 0.0000 0.0000
>> > 0.0000
>> >
>> > DELTA G gas -196.5929 38.2549
>> > 5.4101
>> > DELTA G solv 2151.2704 317.7442
>> > 44.9358
>> >
>> > DELTA TOTAL 1954.6774 287.7796
>> > 40.6982
>> >
>> >
>> >
>> -------------------------------------------------------------------------------
>> >
>> -------------------------------------------------------------------------------
>> > K103A MUTANT:
>> > POISSON BOLTZMANN:
>> >
>> > Complex:
>> > Energy Component Average Std. Dev. Std. Err. of
>> > Mean
>> >
>> -------------------------------------------------------------------------------
>> > VDWAALS -676.7151 17.8731
>> > 2.5276
>> > EEL -6952.8738 78.5670
>> > 11.1111
>> > EPB -1926.0225 73.7476
>> > 10.4295
>> > ENPOLAR -7897.2824 325.3416
>> > 46.0103
>> >
>> > G gas -7629.5889 83.9892
>> > 11.8779
>> > G solv -9823.3049 366.5358
>> > 51.8360
>> >
>> > TOTAL -17452.8938 315.8032
>> > 44.6613
>> >
>> >
>> > Receptor:
>> > Energy Component Average Std. Dev. Std. Err. of
>> > Mean
>> >
>> -------------------------------------------------------------------------------
>> > VDWAALS -533.1672 13.2827
>> > 1.8785
>> > EEL -5893.7948 63.9261
>> > 9.0405
>> > EPB -1542.5632 63.4845
>> > 8.9781
>> > ENPOLAR -7113.1093 149.7471
>> > 21.1774
>> >
>> > G gas -6426.9620 65.9628
>> > 9.3285
>> > G solv -8655.6724 200.2324
>> > 28.3171
>> >
>> > TOTAL -15082.6345 155.0666
>> > 21.9297
>> >
>> >
>> > Ligand:
>> > Energy Component Average Std. Dev. Std. Err. of
>> > Mean
>> >
>> -------------------------------------------------------------------------------
>> > VDWAALS -50.2227 4.8232
>> > 0.6821
>> > EEL -1016.8797 17.7425
>> > 2.5092
>> > EPB -463.7980 13.1878
>> > 1.8650
>> > ENPOLAR -2704.9421 40.8040
>> > 5.7706
>> >
>> > G gas -1067.1023 17.7434
>> > 2.5093
>> > G solv -3168.7402 46.8262
>> > 6.6222
>> >
>> > TOTAL -4235.8425 40.0329
>> > 5.6615
>> >
>> >
>> > Differences (Complex - Receptor - Ligand):
>> > Energy Component Average Std. Dev. Std. Err. of
>> > Mean
>> >
>> -------------------------------------------------------------------------------
>> > VDWAALS -93.3253 14.0196
>> > 1.9827
>> > EEL -42.1993 27.3134
>> > 3.8627
>> > EPB 80.3387 27.9239
>> > 3.9490
>> > ENPOLAR 1920.7690 283.2766
>> > 40.0614
>> > EDISPER 0.0000 0.0000
>> > 0.0000
>> >
>> > DELTA G gas -135.5246 33.3161
>> > 4.7116
>> > DELTA G solv 2001.1077 296.5305
>> > 41.9357
>> >
>> > DELTA TOTAL 1865.5831 275.8093
>> > 39.0053
>> >
>> >
>> >
>> -------------------------------------------------------------------------------
>> >
>> -------------------------------------------------------------------------------
>> >
>> > RESULT OF ALANINE SCANNING: (K103A) DELTA DELTA G binding = 89.0943
>> +/-
>> > 22.5695
>> >
>> -------------------------------------------------------------------------------
>> >
>> -------------------------------------------------------------------------------
>> >
>> >
>> >
>> > On Wed, Dec 19, 2012 at 11:20 AM, Jonathan Gough <
>> jonathan.d.gough.gmail.com
>> >> wrote:
>> >
>> >> I ran a MMPBSA computation and the data isn't exactly what I expected.
>> I
>> >> am wondering if and what I am missing. Do these results make sense?
>> >>
>> >> protein - peptide MD was done in explicit solvent, 1 Na atom was used
>> for
>> >> charge balance.
>> >>
>> >> the total G is negative for the GB, but the PB is positive.
>> >>
>> >>
>> >> |Input file:
>> >> |--------------------------------------------------------------
>> >> |Input file for running PB and GB
>> >> |&general
>> >> | interval=10,
>> >> | verbose=1,
>> >> |# entropy=1,
>> >> |/
>> >> |&gb
>> >> | igb=2, saltcon=0.10
>> >> |/
>> >> |&pb
>> >> | istrng=0.000, inp=1, radiopt=0
>> >> |/
>> >> |--------------------------------------------------------------
>> >> |MMPBSA.py Version=12.0
>> >> |Solvated complex topology file: eq9-tip3.prmtop
>> >> |Complex topology file: complex.prmtop
>> >> |Receptor topology file: protein.prmtop
>> >> |Ligand topology file: peptide.prmtop
>> >> |Initial mdcrd(s): prod10.mdcrd.gz
>> >> | prod1.mdcrd.gz
>> >> | prod2.mdcrd.gz
>> >> | prod3.mdcrd.gz
>> >> | prod4.mdcrd.gz
>> >> | prod5.mdcrd.gz
>> >> | prod6.mdcrd.gz
>> >> | prod7.mdcrd.gz
>> >> | prod8.mdcrd.gz
>> >> | prod9.mdcrd.gz
>> >> |
>> >> |Receptor mask: ":1-87"
>> >> |Ligand mask: ":88-106"
>> >> |
>> >> |Calculations performed using 500 complex frames.
>> >> |Poisson Boltzmann calculations performed using internal PBSA solver in
>> >> mmpbsa_py_energy
>> >> |
>> >> |All units are reported in kcal/mole.
>> >>
>> >>
>> -------------------------------------------------------------------------------
>> >>
>> >>
>> -------------------------------------------------------------------------------
>> >>
>> >> GENERALIZED BORN:
>> >>
>> >> Complex:
>> >> Energy Component Average Std. Dev. Std. Err.
>> of
>> >> Mean
>> >>
>> >>
>> -------------------------------------------------------------------------------
>> >> VDWAALS -689.3528 20.3887
>> >> 0.9118
>> >> EEL -7209.9961 101.0713
>> >> 4.5200
>> >> EGB -1780.7197 95.8827
>> >> 4.2880
>> >> ESURF 51.4798 2.2001
>> >> 0.0984
>> >>
>> >> G gas -7899.3488 106.4936
>> >> 4.7625
>> >> G solv -1729.2399 94.4497
>> >> 4.2239
>> >>
>> >> TOTAL -9628.5887 32.2263
>> >> 1.4412
>> >>
>> >>
>> >> Receptor:
>> >> Energy Component Average Std. Dev. Std. Err.
>> of
>> >> Mean
>> >>
>> >>
>> -------------------------------------------------------------------------------
>> >> VDWAALS -538.6278 13.0420
>> >> 0.5833
>> >> EEL -5947.4782 77.6774
>> >> 3.4738
>> >> EGB -1529.2047 67.3836
>> >> 3.0135
>> >> ESURF 46.7337 1.1744
>> >> 0.0525
>> >>
>> >> G gas -6486.1060 79.4018
>> >> 3.5510
>> >> G solv -1482.4710 66.6187
>> >> 2.9793
>> >>
>> >> TOTAL -7968.5770 29.5391
>> >> 1.3210
>> >>
>> >>
>> >> Ligand:
>> >> Energy Component Average Std. Dev. Std. Err.
>> of
>> >> Mean
>> >>
>> >>
>> -------------------------------------------------------------------------------
>> >> VDWAALS -53.1702 4.4720
>> >> 0.2000
>> >> EEL -1071.2554 35.6834
>> >> 1.5958
>> >> EGB -484.7833 29.3741
>> >> 1.3136
>> >> ESURF 17.6407 0.3696
>> >> 0.0165
>> >>
>> >> G gas -1124.4256 35.4379
>> >> 1.5848
>> >> G solv -467.1426 29.1083
>> >> 1.3018
>> >>
>> >> TOTAL -1591.5682 12.9770
>> >> 0.5803
>> >>
>> >>
>> >> Differences (Complex - Receptor - Ligand):
>> >> Energy Component Average Std. Dev. Std. Err.
>> of
>> >> Mean
>> >>
>> >>
>> -------------------------------------------------------------------------------
>> >> VDWAALS -97.5548 14.2769
>> >> 0.6385
>> >> EEL -191.2625 72.3842
>> >> 3.2371
>> >> EGB 233.2682 69.9734
>> >> 3.1293
>> >> ESURF -12.8945 1.9697
>> >> 0.0881
>> >>
>> >> DELTA G gas -288.8172 79.1380
>> >> 3.5392
>> >> DELTA G solv 220.3737 68.5420
>> >> 3.0653
>> >>
>> >> DELTA TOTAL -68.4435 13.1973
>> >> 0.5902
>> >>
>> >>
>> >>
>> >>
>> -------------------------------------------------------------------------------
>> >>
>> >>
>> -------------------------------------------------------------------------------
>> >>
>> >> POISSON BOLTZMANN:
>> >>
>> >> Complex:
>> >> Energy Component Average Std. Dev. Std. Err.
>> of
>> >> Mean
>> >>
>> >>
>> -------------------------------------------------------------------------------
>> >> VDWAALS -689.3528 20.3887
>> >> 0.9118
>> >> EEL -7209.9961 101.0713
>> >> 4.5200
>> >> EPB -1733.3105 92.7881
>> >> 4.1496
>> >> ENPOLAR -7646.4575 330.6507
>> >> 14.7871
>> >>
>> >> G gas -7899.3488 106.4936
>> >> 4.7625
>> >> G solv -9379.7680 389.7384
>> >> 17.4296
>> >>
>> >> TOTAL -17279.1168 324.8458
>> >> 14.5275
>> >>
>> >>
>> >> Receptor:
>> >> Energy Component Average Std. Dev. Std. Err.
>> of
>> >> Mean
>> >>
>> >>
>> -------------------------------------------------------------------------------
>> >> VDWAALS -538.6278 13.0420
>> >> 0.5833
>> >> EEL -5947.4782 77.6774
>> >> 3.4738
>> >> EPB -1490.9879 65.4619
>> >> 2.9275
>> >> ENPOLAR -6960.8637 146.4187
>> >> 6.5480
>> >>
>> >> G gas -6486.1060 79.4018
>> >> 3.5510
>> >> G solv -8451.8517 192.4196
>> >> 8.6053
>> >>
>> >> TOTAL -14937.9577 141.5962
>> >> 6.3324
>> >>
>> >>
>> >> Ligand:
>> >> Energy Component Average Std. Dev. Std. Err.
>> of
>> >> Mean
>> >>
>> >>
>> -------------------------------------------------------------------------------
>> >> VDWAALS -53.1702 4.4720
>> >> 0.2000
>> >> EEL -1071.2554 35.6834
>> >> 1.5958
>> >> EPB -470.2825 28.6124
>> >> 1.2796
>> >> ENPOLAR -2836.5168 53.5764
>> >> 2.3960
>> >>
>> >> G gas -1124.4256 35.4379
>> >> 1.5848
>> >> G solv -3306.7993 74.0624
>> >> 3.3122
>> >>
>> >> TOTAL -4431.2249 49.5550
>> >> 2.2162
>> >>
>> >>
>> >> Differences (Complex - Receptor - Ligand):
>> >> Energy Component Average Std. Dev. Std. Err.
>> of
>> >> Mean
>> >>
>> >>
>> -------------------------------------------------------------------------------
>> >> VDWAALS -97.5548 14.2769
>> >> 0.6385
>> >> EEL -191.2625 72.3842
>> >> 3.2371
>> >> EPB 227.9599 68.7656
>> >> 3.0753
>> >> ENPOLAR 2150.9231 302.5804
>> >> 13.5318
>> >> EDISPER 0.0000 0.0000
>> >> 0.0000
>> >>
>> >> DELTA G gas -288.8172 79.1380
>> >> 3.5392
>> >> DELTA G solv 2378.8830 351.2831
>> >> 15.7099
>> >>
>> >> DELTA TOTAL 2090.0658 293.9258
>> >> 13.1448
>> >>
>> >>
>> >>
>> >>
>> -------------------------------------------------------------------------------
>> >>
>> >>
>> -------------------------------------------------------------------------------
>> >>
>> >
>> > _______________________________________________
>> > AMBER mailing list
>> > AMBER.ambermd.org
>> > http://lists.ambermd.org/mailman/listinfo/amber
>> >
>>
>> _______________________________________________
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Received on Thu Dec 20 2012 - 12:30:04 PST
