Looking deeper, it seems most of the energy loss is concentrated in the
SR Coulomb interactions:
Energy Average Err.Est. RMSD Tot-Drift
-------------------------------------------------------------------------------
Bond 2771.28 17 92.5698 -120.382
(kJ/mol)
Angle 3796.4 25 106.584 -169.737
(kJ/mol)
Proper Dih. 5106.24 10 54.0963 -66.3269
(kJ/mol)
Improper Dih. 261.421 1.7 21.1174 -11.8454
(kJ/mol)
LJ-14 1865.58 0.59 36.7259 -2.92646
(kJ/mol)
Coulomb-14 16174 14 118.8 -58.9593
(kJ/mol)
LJ (SR) 94061.9 560 1333.14 3958.04
(kJ/mol)
Coulomb (SR) -578731 1900 4045.78 -13704.5
(kJ/mol)
Coul. recip. -74923.8 23 81.0255 -145.854
(kJ/mol)
Potential -529618 1500 3004.68 -10322.5
(kJ/mol)
Kinetic En. 86141.8 610 1295.7 -4294.67
(kJ/mol)
Total Energy -443476 2100 4220.26 -14617.1
(kJ/mol)
Temperature 292.49 2.1 4.39949 -14.5823 (K)
Pressure 1.02119 0.0046 133.601 -0.0134421 (bar)
Volume 343.801 0.32 0.955516 -2.2844 (nm^3)
Density 1012.34 0.94 2.81349 6.72636
(kg/m^3)
Also, the drift is almost perfectly linear (apart from the noise).
--
Massimo Sandal, Ph.D.
http://devicerandom.org
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