[gmx-users] shift the LJ potential
fpoosaneh at gmail.com
Mon Oct 9 17:25:47 CEST 2017
I have a given function for pseudo hard-sphere potential, which has
different powers than LJ and a constant. I have to insert the constant in
order to properly define the cut-off for my hard spheres.
I just realized that I can use "user-specified potential". I guess I can
include the constant there, yes?
One more thing, I need to have my own particles, spheres with a diameter
"a". How can I have them in gromacs?
On Oct 9, 2017 3:44 PM, "Mark Abraham" <mark.j.abraham at gmail.com> wrote:
Shifting the potential doesn't affect the sampling - only the forces do.
How does that affect what you're thinking of?
On Mon, Oct 9, 2017 at 3:14 PM Faezeh Pousaneh <fpoosaneh at gmail.com> wrote:
> I would like to shift the LJ interaction between my particle by a
> (to remove attraction), how can I change the function?
> Best regards
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