AMBER Archive (2009)

Subject: [AMBER] per atom energies in sander/pmemd

From: Tamara Rogers (talmesha_r_at_yahoo.com)
Date: Tue Apr 21 2009 - 18:41:27 CDT

Greetings list:
I've run into a slight pickle and I was hoping that some of the ewald/pme experts can assist me. I need to decompose the total energy of the system into the individual atomic contributions. Now, I've sucessufully modified the code to do this for the valence, vdw and the real space coulomb terms. My issue is how to decompose the long range electrostatic obtained by the ewald/pme method into the individual atomic contributions. Now, I admit, it may not be possible to do this, but I was thinking of calculating the electrostatic potential at the atom centers and getting the energy by multiplying it by the charge. Any thoughts/comments?
 
Thanks!

      
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