[gmx-users] potential energy of a system
mark.j.abraham at gmail.com
Wed Mar 29 14:43:26 CEST 2017
The total potential energy has everything by definition, so I don't know
what you're asking.
Additivity of the components of the potential energy is an artefact of the
construction of the model physics. While it is true that different physical
phenomena underlie some of the components, the parameterization of the
force field did not target meaningful decomposition of the potential
energy. But you might be able to benefit from fortuitous cancellation
effects when comparing such things.
On Wed, Mar 29, 2017 at 12:00 PM Saumyak Mukherjee <
mukherjee.saumyak50 at gmail.com> wrote:
> Dear users,
> Which terms are included in the total potential energy of a system?
> Does it have COUL-SR and LJ-SR only, or does it also include the 1-4 terms?
> Thanks in advance.
> *Saumyak Mukherjee*
> Junior Research Fellow
> Prof. Biman Bagchi's Group
> Solid State and Structural Chemistry Unit
> Indian Institute of Science
> Bangalore - 560012
> Mob : 8017292426
> Alternative e-mail : saumyakmukherjee at gmail.com
> smukherjee at sscu.iisc.ernet.in
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