Hello,
Have read up some old posts but still not clear. I'm trying ti model a coarse grained polyekectrolyte in water. Would the dielectric constant for implicit water using LJ units be equal to
epsilon = e^2/(kBT*bjerrum length*)
which would mean for water
epsilon = 1/7
Is this correct?
I've looked at some short runs of some polyelectrolytes that, Using dielectric 80, the chains are far too coiled, but should I be using dielectric 0.14 instead?
Yours
Sam
Hello,
Have read up some old posts but still not clear. I'm trying ti model a coarse grained polyekectrolyte in water. Would the dielectric constant for implicit water using LJ units be equal to
epsilon = e^2/(kBT*bjerrum length*)
which would mean for water
epsilon = 1/7
Is this correct?
I've looked at some short runs of some polyelectrolytes that, Using dielectric 80, the chains are far too coiled, but should I be using dielectric 0.14 instead?
there is no general rule. you have to look up what
the description of the coarse grain model says
that you are using. are you sure your charges are
chosen correctly.
a dielectric constant < 1 sounds wrong.
it is just a scaling factor after all, having this
lower than 1 would enlarge the charges instead
of having a damping.
axel.