[gmx-users] Choice of value of rlist, rvdw and rcoulomb

Mark Abraham mark.abraham at anu.edu.au
Fri Feb 26 23:44:47 CET 2010

----- Original Message -----
From: Lum Nforbi <lumngwegia at gmail.com>
Date: Saturday, February 27, 2010 3:51
Subject: [gmx-users] Choice of value of rlist, rvdw and rcoulomb
To: gmx-users at gromacs.org

> Hi all,
>   Please, can someone let me know if the choice of the value of rlist, rvdw and rcoulomb is related to or depends in someway to the distance between atoms on a lennard-jones potential plot?

Yes, but it sounds like you should do some background reading to understand this better. The early chapters of the GROMACS manual are an excellent starting point.

In short, these distance cut-offs define the sizes of the sphere centred on each atom over which various potentials get evaluated, as determined by other .mdp options. The treatment of the boundary region depends on yet other .mdp options. Various constraints between the rxxx values exist in various cases to permit efficient implementation.


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