Hi, dear all,
Has anyone met with this problem? The potential energy in the log file does not equal to the summation of E_vdw, E_tail, E_coul, E_long, E_bond, E_angle, E_dihed.
I’m simulating dimethoxyethane (CH3-O-CH2-CH2-O-CH3), which includes van de waals interactions, electrostatic interactions, bonds, angles, dihedrals and 1-4 pair interactions. But when I summed the different energy components (E_vdw, E_tail, E_coul, E_long, E_bond, E_angle, E_dihed) in log file, it does not equal to the potential energy listed in the file. Did anyone check the energies and find the similar problem, or did I do something wrong?
Thanks
Bingster
Hi, dear all,
Has anyone met with this problem? The potential energy in the log file does
not equal to the summation of E_vdw, E_tail, E_coul, E_long, E_bond,
E_angle, E_dihed.
I'm simulating dimethoxyethane (CH3-O-CH2-CH2-O-CH3), which includes van de
waals interactions, electrostatic interactions, bonds, angles, dihedrals and
1-4 pair interactions. But when I summed the different energy components
(E_vdw, E_tail, E_coul, E_long, E_bond, E_angle, E_dihed) in log file, it
does not equal to the potential energy listed in the file. Did anyone check
the energies and find the similar problem, or did I do something wrong?
i have not seen any inconsistency recently, but that doesn't mean that it isn't
there. however, it is hard to tell if you overlooked something without seeing
what you did. therefore please provide a simple(!) input/output example.
cheers,
axel.