[gmx-users] positive system total-energy

[Qiao Baofu]

Hi,

I have a 10 ns job. But when using the g_energy to calculate the component
of the energy, I got a positive total-energy!!

Who can give some suggestions?  Thanks a lot!


The NTP ensemble is used. Before the final run, it has been run for 2ns to
get the equilibrium state. The system has about 10000 atoms.
As shown in the following, the rmsd of the total energy and density are not
quite big.

Energy                      Average       RMSD     Fluct.      Drift
Tot-Drift
-------------------------------------------------------------------------------
Bond                        8121.16    129.568    129.564 0.000320592
3.20592
Angle                       16284.9    174.598    174.578 -0.00090818    -
9.0818
Ryckaert-Bell.              4489.18    147.842    144.019 -0.0115717   -
115.717
LJ-14                       1169.97    34.0818    33.9909 -0.000861911   -
8.61912
Coulomb-14                  2666.03    191.396    186.964 -0.0141849   -
141.849
LJ-(SR)                    -32381.8    146.511      146.4 -0.0019765    -
19.765
Disper.-corr.              -2462.41    5.29279    5.28651  8.934e-05
0.8934
Coulomb-(SR)               -11046.1    213.609    210.484  0.0126112
126.112
Coul.-recip.               -4664.24     141.26    136.108  0.0130948
130.948
Potential                  -17823.3    250.663    250.472 -0.00338716   -
33.8716
Kinetic-En.                 32678.4    188.545    188.545 -6.01562e-06 -
0.0601562
Total-Energy                14855.1    163.416    163.122 -0.00339318   -
33.9318
Temperature                 299.965    1.73071    1.73071
0          0
Pressure-(bar)              1.02259    336.285    336.285 -5.31626e-06 -
0.0531626
Density-(SI)                1583.31    3.40323    3.39918 -5.7445e-05   -
0.57445
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://maillist.sys.kth.se/pipermail/gromacs.org_gmx-users/attachments/20070306/109ccce0/attachment.html>