[gmx-users] regarding nacl simulation in water using tabulated potentials
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
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.
> gmx-users mailing list gmx-users at gromacs.org
> <mailto:gmx-users at gromacs.org>
> Please search the archive at
> http://www.gromacs.org/Support/Mailing_Lists/Search before posting!
> Please don't post (un)subscribe requests to the list. Use the www
> interface or send it to gmx-users-request at gromacs.org
> <mailto:gmx-users-request at gromacs.org>.
> Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
-------------- next part --------------
An HTML attachment was scrubbed...
More information about the gromacs.org_gmx-users