From: divya nayar (divya.alchemist_at_gmail.com)
Date: Tue May 24 2011 - 03:12:24 CDT
I am trying to calculate the coulombic component of configurational energy
of a bulk TIP3P water systam (256 molecules). I have a fortran code to
calculate the Coulombic component of configurational energy using Ewald
Sums. I want to ask, when NAMD calculates the real space part of Ewald Sum,
does it take into account the interaction of oxygen of each molecule (only)
with all other water molecules or does it consider interaction of O, H, H of
each molecule with all other molecules? Actually I want to reproduce the
configurational energy of one water molecule interacting with all other
molecules in the system. I have run the simulation in NAMD using Pair
Interaction keyword. But I am not getting similar Coulombic componentof
total configurational energy as my code is giving.
Is there any way in which NAMD can display the real space, k-space and
self-interaction correction terms of ewald summation?
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