On 09/12/10 09:51, Sascha Hempel wrote:
Thanks for your advice. I looked this up in the manual and experimented
a little with the functions.
I can not just set C6 to 0 beacause then i will keep a repulsing
potential at long distances which will skrew with my system.
I could use a shift or switch function to take care of that, but since i
want some regular water in my system too this is not an option.
So I am going to go with tabulated potentials.
How "soft" do my hard spheres have to be to not cause any trouble for
the gromacs engine?
Test different function shapes -it's not easy, and also it depends on
your temperature and desired time step. The smaller the time step, the
steeper/hotter you can go, but of course at the price of slower
simulations. I had the same issue and I used a combination of Morse
potentials, a rigid one for the repulsive part and a softer one for the
attractive basin (I need one as well, you maybe don't).
m.
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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