[gmx-users] gromacs-3.3 and User defined Potentials
gmx3 at hotmail.com
Tue Sep 13 17:39:36 CEST 2005
>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
>tables, the parameter values and charges are read from the topology file.
>the energygrouptables where and how does it read the input parameters. For
>example, in the documentation it mentions an Na Na pair wise interaction
>should be put in table_Na_Na.xvg; if I am modeling Na--Na with a A/r^10 -
> (for the sake of argument) do those just go into the table file itself
>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.
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