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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