[gmx-users] polymer chain length and density

Mark Abraham Mark.Abraham at anu.edu.au
Thu Oct 27 02:31:32 CEST 2011

On 27/10/2011 10:43 AM, Juliette N. wrote:
> Dear experts,
> I have a quick and naive inquiry. I see in the molecular dynamics 
> simulations that density of the polymers increase slightly with 
> increasing degree of polymerization ( or Mw). Even for the systems 
> having the same total atom numbers but one with less number of chains 
> of higher Mw. My guess its because of the less void space in case of 
> higher Mw chains..?!
> And usually properties depending on Mw level off with no significant 
> change in the property of interest vs chain length.

Lengthy converged equilibrium simulations using a valid model physics 
should agree with experimental properties. So at least one of those 
conditions isn't true.


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