Hello!
I'm a grad. student in Chemical Engg. performing a MD studies as part of my
research.
I'm working on an equilibrated polyethylene (united atom model) system
subject to external stresses. During the course of my simulations I have
observed that the contributions of bond potential, angle potential, dihedral
potential and non-bonded potential to the total potential energy vary.
For eg. for a simple system with the following potential surface
V(R) = V2(r1,r2) + V3(theta)
V2 = bond potential
V3 = angle potential [angle between r12 and r23]
if under the influence of external stresses V2 decreases and V3 increases it
can be inferred that the molecule experiences more of bending than bond
stretching?? I was
wondering whether the variations in V2 and V3 have any other physical
significance .. a more insightful consequence!!
Hope the above query makes sense.. if not I would only be too glad to
present it more clearly.
I would be grateful if you could give your input or direct me towards any
literature that deals with the above question. All your input will be greatly
appreciated.
Thank You
Sincerely
Anil Gannepalli
PS. I'm new to this mailing list and am not sure whether this group
entertains such requests, if it doesn't pl. accept my sincere apologies.
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