[gmx-users] Using both tables and LJ potentials
Pavan K. Naicker
pavanandan.k.naicker at vanderbilt.edu
Wed Jun 2 01:11:42 CEST 2004
Is it possible to use a user defined table together with the standard
LJ potential in a simulation.
For example in a two component ( 1 + 2) system:
use a table for the 1 - 1 interactions, and a LJ potential for the 1 -
2 and 2 - 2 interaction.
How is is this done.
On Tuesday, May 25, 2004, at 04:38 AM, Berk Hess wrote:
>> From: "Pavan K. Naicker" <pavanandan.k.naicker at vanderbilt.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] The using both Buckingham and Lennard Jones
>> Date: Mon, 24 May 2004 13:17:35 -0500
>> I would like to make use of both a LJ potential as well as a
>> Buckingham potential in a simulation. Is this possible and has any
>> found a way of doing this.
> It is not directly possible.
> But if you do not have too many parameter combinations you could use
> the user tables.
> Protect your PC - get McAfee.com VirusScan Online
> gmx-users mailing list
> gmx-users at gromacs.org
> Please don't post (un)subscribe requests to the list. Use the www
> interface or send it to gmx-users-request at gromacs.org.
More information about the gromacs.org_gmx-users