[gmx-users] Re: Selecting a force field for dioxane

[Vitaly Chaban]

Dear banskt:

I would take the LJ(12,6) parameters from AMBER and calculate the
electrostatic charges using RESP -
http://q4md-forcefieldtools.org/RED/ . Just what I would start with
personally.

Dr. Vitaly Chaban


> I would like to know if anybody has reproduced the physical properties of
> dioxane (like dielectric constant, dipole moment, etc) in GROMACS. If so,
> what force field was found to be optimum?
>
> If not, then anybody has any idea about which force field to start with?
>
> Thanking you,
> banskt