MD simulation: print contributions to total energy (bonds, angles, etc.)

Christian Leitold christia... at gmail.com
Thu Jul 27 01:17:56 CEST 2017


Hi,

Once again I have a very simple question, namely, how to output the 
different energy contributions in a classical MD simulation. I have just 
set up a very simple simulation containing two water molecules (TIP4P). 
Since this is a rigid molecule, only non-bonded LJ and electrostatic 
interactions should contribute to the total potential energy, but not 
bonds, angles, and dihedrals (at the very least, all these interactions 
should be constants for a rigid molecule). My question is, how can I check 
the different contributions to the potential energy? Unfortunately, I could 
not find this neither in the documentation nor when googling it.

Thanks,
Christian
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