Georgios Patargias wrote:
Hi
If we want to calculate the electrostatic potential of any component of a system
do we add the Coul-14, Coul-SR values that we get with g_energy?
What does each one of these terms represent exactly?
Chapter four talks about these issues :-) We don't want to spend our
time writing it out when it's already there for you to read.
Another thing; Is there any way to define a subset of (e.g protein) atoms as an
energy group
so that the .edr file will contain all the energy components for this subset too?
If you read the other current threads on the mailing list you'd know how
to go about this (and how not to go about this). Chapter three has the
information you're looking for :-)
The manual is your friend.
Mark
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