I did again two group of tests, as follows. But I don't know how to submit a bugzilla.<br><br><br><font size="4"><span style="font-weight: bold;">Test 1.</span></font><br><br>g_energy -f md3.edr<br><br>Energy Average RMSD Fluct. Drift Tot-Drift
<br>-------------------------------------------------------------------------------<br>Bond 1370.47 64.952 64.8116 0.0295732 14.7866<br>Angle 3541.69 99.9164 99.9059
0.0100593 5.02964<br>LJ-(SR) -3601.66 151.232 131.574 -0.516572 -258.287<br>Coulomb-(SR) -10883 143.406 134.139 -0.351347 -175.674<br>Potential -30962.9
304.081 265.607 -1.0257 -512.85<br>Total-Energy -22436.1 287.863 245.635 -1.03989 -519.945<br><br><br>g_energy -nmol 115 -f md3.edr<br><br>Energy Average RMSD Fluct. Drift Tot-Drift
<br>-------------------------------------------------------------------------------<br>Bond 11.9171 0.5648 0 0.0295732 14.7866<br>Angle 30.7973 0.868838 0
0.0100593 5.02964<br>LJ-(SR) -3601.66 151.232 131.574 -0.516572 -258.287<br>Coulomb-(SR) -10883 143.406 134.139 -0.351347 -175.674<br>Potential -269.242
2.64418 0 -1.0257 -512.85<br>Total-Energy -22436.1 287.863 245.635 -1.03989 -519.945<br><br><font size="4"><span style="font-weight: bold;">Test 2.</span></font><br><br>g_energy -f
md3.edr<br><br>Energy Average RMSD Fluct. Drift Tot-Drift<br>-------------------------------------------------------------------------------<br>Bond 27255.4 288.517
287.731 0.147486 73.7433<br>Angle 30206.8 299.196 299.151 -0.0361126 -18.0563<br>LJ-(SR) -27021.1 1153.88 1015.89 -3.7911 -1895.55<br>Coulomb-(SR) -116585
1327.11 1120.39 -4.92805 -2464.03<br>Potential -271448 2889.94 2444.54 -10.6792 -5339.61<br>Total-Energy -183054 2912.13 2478.91 -10.588 -5293.99<br><br><br>g_energy -nmol 981 -f
md3.edr<br><br>Energy Average RMSD Fluct. Drift Tot-Drift<br>-------------------------------------------------------------------------------<br>Bond 27.7833 0.294105
0 0.147486 73.7433<br>Angle 30.7919 0.304991 0 -0.0361126 -18.0563<br>LJ-(SR) -27021.1 1153.88 1015.89 -3.7911 -1895.55<br>Coulomb-(SR) -116585
1327.11 1120.39 -4.92805 -2464.03<br>Potential -276.705 2.94591 0 -10.6792 -5339.61<br>Total-Energy -183054 2912.13 2478.91 -10.588 -5293.99<br><br><br><br><div>
<span class="gmail_quote">2006/11/9, David van der Spoel <<a href="mailto:spoel@xray.bmc.uu.se">spoel@xray.bmc.uu.se</a>>:</span><blockquote class="gmail_quote" style="border-left: 1px solid rgb(204, 204, 204); margin: 0pt 0pt 0pt 0.8ex; padding-left: 1ex;">
Qiao Baofu wrote:<br>> Thanks.<br>><br>><br>><br>> but the g_energy -nmol can only give the Bond,Angle data divided by the<br>> nmol, for the Proper-Dih. LJ, Coulomb, Potential, Total-Energy, g_energy
<br>> -nmol 981 gives the same result as without -nmol 981, in which 981 is<br>> the number of molecules.<br>><br>> I am using Gromacs 3.3.1.<br>><br>If this is reproducible then please submit a bugzilla.<br>
<br>--<br>David.<br>________________________________________________________________________<br>David van der Spoel, PhD, Assoc. Prof., Molecular Biophysics group,<br>Dept. of Cell and Molecular Biology, Uppsala University.
<br>Husargatan 3, Box 596, 75124 Uppsala, Sweden<br>phone: 46 18 471 4205 fax: 46 18 511 755<br><a href="mailto:spoel@xray.bmc.uu.se">spoel@xray.bmc.uu.se</a> <a href="mailto:spoel@gromacs.org">spoel@gromacs.org
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