Test 1.
g_energy -f md3.edr
Energy Average RMSD Fluct. Drift Tot-Drift
-------------------------------------------------------------------------------
Bond 1370.47 64.952 64.8116 0.0295732 14.7866
Angle 3541.69 99.9164 99.9059 0.0100593 5.02964
LJ-(SR) -3601.66 151.232 131.574 -0.516572 -258.287
Coulomb-(SR) -10883 143.406 134.139 -0.351347 -175.674
Potential -30962.9 304.081 265.607 -1.0257 -512.85
Total-Energy -22436.1 287.863 245.635 -1.03989 -519.945
g_energy -nmol 115 -f md3.edr
Energy Average RMSD Fluct. Drift Tot-Drift
-------------------------------------------------------------------------------
Bond 11.9171 0.5648 0 0.0295732 14.7866
Angle 30.7973 0.868838 0 0.0100593 5.02964
LJ-(SR) -3601.66 151.232 131.574 -0.516572 -258.287
Coulomb-(SR) -10883 143.406 134.139 -0.351347 -175.674
Potential -269.242 2.64418 0 -1.0257 -512.85
Total-Energy -22436.1 287.863 245.635 -1.03989 -519.945
Test 2.
g_energy -f md3.edr
Energy Average RMSD Fluct. Drift Tot-Drift
-------------------------------------------------------------------------------
Bond 27255.4 288.517 287.731 0.147486 73.7433
Angle 30206.8 299.196 299.151 -0.0361126 -18.0563
LJ-(SR) -27021.1 1153.88 1015.89 -3.7911 -1895.55
Coulomb-(SR) -116585 1327.11 1120.39 -4.92805 -2464.03
Potential -271448 2889.94 2444.54 -10.6792 -5339.61
Total-Energy -183054 2912.13 2478.91 -10.588 -5293.99
g_energy -nmol 981 -f md3.edr
Energy Average RMSD Fluct. Drift Tot-Drift
-------------------------------------------------------------------------------
Bond 27.7833 0.294105 0 0.147486 73.7433
Angle 30.7919 0.304991 0 -0.0361126 -18.0563
LJ-(SR) -27021.1 1153.88 1015.89 -3.7911 -1895.55
Coulomb-(SR) -116585 1327.11 1120.39 -4.92805 -2464.03
Potential -276.705 2.94591 0 -10.6792 -5339.61
Total-Energy -183054 2912.13 2478.91 -10.588 -5293.99
2006/11/9, David van der Spoel <[EMAIL PROTECTED]>:
Qiao Baofu wrote:
> Thanks.
>
>
>
> but the g_energy -nmol can only give the Bond,Angle data divided by the
> nmol, for the Proper-Dih. LJ, Coulomb, Potential, Total-Energy, g_energy
> -nmol 981 gives the same result as without -nmol 981, in which 981 is
> the number of molecules.
>
> I am using Gromacs 3.3.1.
>
If this is reproducible then please submit a bugzilla.
--
David.
________________________________________________________________________
David van der Spoel, PhD, Assoc. Prof., Molecular Biophysics group,
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596, 75124 Uppsala, Sweden
phone: 46 18 471 4205 fax: 46 18 511 755
[EMAIL PROTECTED] [EMAIL PROTECTED] http://folding.bmc.uu.se
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
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--
Sincerely yours,
**********************************************
Baofu Qiao, PhD
Frankfurt Institute for Advanced Studies
Max-von-Laue-Str. 1
60438 Frankfurt am Main, Germany TEL:+49-69-7984-7529
**********************************************
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