CHARMM Development Project Forums CHARMM Community Script Archive bulk dielectric constant from a simulation

Hey there,

I just wanted to say thanks for your tips on calculating the dielectric constant. The Ewald summation was what did the trick; without it, the dielectric constant was too low (and rightfully so - the Coulomb interaction between molecules had been weakened). I got a dielectric constant of 71.8 after a 10ns simulation of 216 SPC/E water molecules. I also got a dielectric constant 54 of TIP4P. Now I can move onto developing polarizable models.

Thanks again!