[gmx-users] positive system total-energy
Qiao Baofu
qiaobf at gmail.com
Tue Mar 6 17:06:53 CET 2007
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
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