[gmx-users] Hard Spheres

[Sascha Hempel]

> On Wed, Dec 8, 2010 at 4:01 AM, Sascha Hempel
> <sascha.hempel at bci.tu-dortmund.de> wrote:
>         Hi all!
>         
>         I am trying to add some hard spheres to my simulation. As far
>         as i can
>         tell from the manual Gromacs supports only LJ or Buckingham
>         for
>         non-bonded interaction.
> 
> 
> Why cant you use  LJ? By setting the attractive part equal to zero.
>  
The LJ Equation is 4 * eps * ( (sig/r)**12 - (sig/r)**6).
If I either set sigma or epsilon to zero the Potential will become zero
for all r
>         
>         Is there a way to add hard spheres to lets say a simulation of
>         Water
>         molecules without interfering into the regular water-water
>         interaction?
>         
>         Thanks a lot in advance,
>         
>         Sascha
>         
>         TU Dortmund
>         Laboratory of Thermodynamics
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