[gmx-users] regarding nacl simulation in water using tabulated potentials

Mark Abraham Mark.Abraham at anu.edu.au
Mon May 9 09:07:19 CEST 2011

On 9/05/2011 4:01 PM, sreelakshmi ramesh wrote:
> i had followed the instructions in themnaual for ninbonded 
> interactions adn had created two tables one for nacl adn other table 
> for water ion interations...

That's not "I really don't  have any idea on how to do this". Please ask 
the question you want answered, or you're wasting everyone's time.

> i wanted some information on how to use these tables for starting thee 
> simulation

Sorry, that's too general. You might want help with a command line, or 
setting up the .mdp, or something else. Please read 6.7 of the manual, 
try things, and ask a focused question.


> On Mon, May 9, 2011 at 11:20 AM, Mark Abraham <Mark.Abraham at anu.edu.au 
> <mailto:Mark.Abraham at anu.edu.au>> wrote:
>     On 9/05/2011 3:46 PM, sreelakshmi ramesh wrote:
>         dear gmx users,
>                                i have to simulate nacl in water...the
>         system is acubic box with just one na adn one cl ion in tip3p
>         water.i wanted to use a  buckingham potential  for na adn cl
>         interaction and lennard jones for water -ion intercation.i
>         really dont have any idea on how to do this.any help will be
>         of great use  for me...
>     Can't be done simply. You'd have to use non-bonded interaction
>     tables for the Na-Cl interaction with properly constructed energy
>     groups. Search the manual and webpage for details.
>     Mark
>     -- 
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