[gmx-users] Tables and forcefield parameters

Mark Abraham mark.abraham at anu.edu.au
Wed Sep 8 04:06:09 CEST 2010

----- Original Message -----
From: Sai Pooja <saipooja at gmail.com>
Date: Sunday, September 5, 2010 8:19
Subject: [gmx-users] Tables and forcefield parameters
To: Discussion list for GROMACS users <gmx-users at gromacs.org>

> Hi,
> ques1:
> I have 3 energy groups.
> I am interested in using tables for LJ and coulomb  interactions for Group1-group2 interactions. 
> For all other interactions:
> 1) Group1-group1 -all interactions-bonded and non-bonded
>   2) Group2-group2 -all interactions -bonded and non-bonded
> 3) All possible combinations for group3
> I want to use gromacs defined standard energy functions.
> For all other types of interactions, e.g. 1-4 pair interactions and bonded interactions I would like to use gromacs defined interactions. 
> And for all these cases, I am still looking to use parameters defined by the forcefield. I would like to specify that I am will be using a functional form in the tables differing from coulomb and 6-12 LJ interactions by a numeric constant.
> Is it possible? If not entirely, which is possible? Any suggestions on which part might be easier to program?

You just take the normal table and multiply the values in it by the constant. Then use that table for the energygrp_table entry for the appropriate groups. No coding required. Manual 6.7.2 points you at some starting points for tables to modify.


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