[gmx-users] gromacs-3.3 and User defined Potentials

[Berk Hess]

>From: hassanal at purdue.edu
>Reply-To: Discussion list for GROMACS users <gmx-users at gromacs.org>
>To: Discussion list for GROMACS users <gmx-users at gromacs.org>
>Subject: RE: [gmx-users] gromacs-3.3 and User defined Potentials
>Date: Tue, 13 Sep 2005 10:34:10 -0500
>
>Thanks Berk, that certainly helped. One last question though. In the 
>regular
>tables, the parameter values and charges are read from the topology file. 
>With
>the energygrouptables  where and how does it read the input parameters. For
>example, in the documentation it mentions an Na Na pair wise interaction 
>which
>should be put in table_Na_Na.xvg; if I am modeling Na--Na with a A/r^10 - 
>B/r^12
>  (for the sake of argument) do those just go into the table file itself 
>without
>having to add anything to the .itp or topology files?

The energies are the table values multiplied in the 'normal' way with
qi qj/(4pi eps eps0), C6(i,j) and C12(i,j) respectively.

Berk.