[gmx-users] Re: Selecting a force field for dioxane
vvchaban at gmail.com
Fri Jul 16 16:15:37 CEST 2010
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
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,
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