[gmx-users] Tables and forcefield parameters

[Sai Pooja]

Thanks Mark :).

On Tue, Sep 7, 2010 at 10:06 PM, Mark Abraham <mark.abraham at anu.edu.au>wrote:

>
>
> ----- 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.
>
> Mark
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-- 
Quaerendo Invenietis-Seek and you shall discover.
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