Beniamino Sciacca wrote:
I use interaction energy to estimate the interaction forces between the
molecules.... When the course of Potential (or DNA1-DNA2.......) is
constant, I use these values for estimate interaction forces. So I'm
using equilibrium value, isn't it?
My comment was half-joking, but I see you've got the wrong handle on
something. If you're doing work on a system, i.e. pulling on a group,
then it is not in equilibrium. Thus there's no problem with estimating
interaction energies from such simulations, but they won't be
equilibrium values.
Mark
What can I do? is the file pull.pdo the only other way to estimate the
forces?
Thanks
Beniamino
Mark Abraham ha scritto:
Beniamino Sciacca wrote:
Ok....
another question: I use constraint pull code... is there some problem
in estimating interaction energy?
Only if you want equilibrium values :-)
Mark
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