[gmx-users] regarding nacl simulation in water using tabulated potentials
sree.lakshmi at research.iiit.ac.in
Mon May 9 08:01:20 CEST 2011
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...i wanted some information on how to use these tables for
starting thee simulation
On Mon, May 9, 2011 at 11:20 AM, Mark Abraham <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.
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