[gmx-users] Charge calculation in Gromacs

kanin wichapong kwichapong at gmail.com
Thu Sep 7 14:30:02 CEST 2006

Dear All who may concern,
    I have some questions for the charge calculation in Gromacs, I used the
forcefied ffG43a1 for the protein and inhibitors. Does the charge for the
protein is the charge  per residue? This forcefield is just for the polar H,
right? For the nonpolar H, it will merge the H into the Heavy atom, right? I
would like to know that does this force field also calculate the charge for
the nonpolar H and then sum the charge with the heavy atom which it connects
to or it doesn't calculate the charge for the nonpolar H? Does the charge of
the Heavy atom is its own charge without sum together with the nonpolar H
which connect to it? Moreover, I would like to know that if I would like to
use quantum mechanics (qm)  to calculate the charge for my inhibitor, what
should be the method and the basis set to use to calculate for the charge to
make it compiles with the ffG43a1 force fields?
         Thank you in advance for all of your help. Hope to hear from you

With Best all regard
Kanin Wichapong
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