[gmx-users] g_energy definition

Andy Chao achao at energiaq.com
Thu Jul 24 05:05:43 CEST 2014


Thanks a lot for your supports and help!  I would like to ask more
questions related to the output (*.xvg) of the command g_energy.

1. GROMACS computes the potential energy of an ionic liquid to be negative
beyond a specific time.  What does negative energy of an ionic liquid
electrolyte mean?

2. What does the calculation of the energy for "Bond," "Angle," "Proper
Dih," "LJ-14," "Coulomb-14," "Vir-XY," "Pres-YY," etc. represent? Where can
I find the reference that explain each term?

3. I would like to estimate the total free energy of an ionic liquid.  How
should the total free energy be calculated based on the available selection?

Thanks a lot!


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