Dielectric constant (pdie)

[Aoife taylor]

Hi, just wondering if anyone knows why there is a pdie option in the command line and also the .mdp files in the tutorial? I'm doing the one step calculation to find the binding energy for my system but I'm getting very different results depending if I change the pdie value in the command line or the pbsa.mdp file.

Thanks in advance,

Aoife

[g_mmpbsa Mailing List]

Yes, solute dielectric constant in pbsa.mdp file should be same as in command line pdie option. pdie value is used in MM calculation while solute dielectric constant in pbsa.mdp is used in PB calculation.