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

Mark Abraham Mark.Abraham at anu.edu.au
Mon May 9 07:50:26 CEST 2011

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.


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