[gmx-users] Energy of part of system
superbenji83 at gmail.com
Fri Jun 23 21:53:44 CEST 2006
another question: I use constraint pull code... is there some problem in
estimating interaction energy?
2006/6/23, Mark Abraham <Mark.Abraham at anu.edu.au>:
> Beniamino Sciacca wrote:
> > Thanks very much!
> > So using g_energy I choose
> > LJ-SR:DNA1-DNA2
> > LJ-SR:DNA2-DNA3
> > LJ-SR:DNA1-DNA3
> > Adding these three terms I obtain the total interaction energy between
> > the DNA molecules, isn't it?
> > There is a lot of difference between LJ-SR..... and Coulomb-SR.
> > Which is the best method to estimate this interaction energy (LJ or
> > Coulomb)?
> First work out what you mean by interaction energy. Then understand what
> LJ-SR and Coulomb-SR mean (and likewise any other LJ and Coulomb
> terms). Then you can answer your own question.
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