[gmx-users] How do Charge Groups work?
ella.gale at imperial.ac.uk
Thu Jun 29 11:48:33 CEST 2006
From: gmx-users-bounces at gromacs.org on behalf of X.Periole
Sent: Wed 6/28/2006 7:29 PM
To: Discussion list for GROMACS users
Subject: Re: [gmx-users] How do Charge Groups work?
>> I had a system where I have no charges in it, but I do
>>have Lennard-Jones non-bonded interactions. I've noticed
>>that I get different values for the Lennard-jones
>>interaction energy differs depending how I split the
>>system up into charge groups (as the charge group concept
>>is kinda abitrary in a system with no charges), this can
>>not be right surely?
>> As I understood it the charge groups were used to help
>>compile the neighbour lists, but what I want is all the
>>atoms within my cut-off radius to be in my pair-list (for
>>that atom). Is there an option to ignore the charge
>>groups? I find I get bigger Lennard-Jones interactions if
>>I put my whole system into a charge group that if I split
>>it up, but I need to split it up for my larger systems.
>>Is there a way to increase the maximum number of charge
>>groups? And is this a good idea?
>>You should check the manual for the option allowing a atom
>>base cutoff, I am not sure it actually exist.
>>A crude way to fix it would be to define each atom as a
>>seprate charge group.
Hi Xavier, thanks for the help.
I tried putting all the atoms in different charge groups, but then I get no Lennard-Jones' Interactions. I'm using a cut-off potential and my Lennard-Jones interactions are included as type 1 interactions with combination rule 1. Any ideas?
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.
Can't post? Read http://www.gromacs.org/mailing_lists/users.php
-------------- next part --------------
An HTML attachment was scrubbed...
More information about the gromacs.org_gmx-users