virtual sites plus shell (drude) particle. which unfortunately there is
little information in the manual.
Best regards
On Mon, Nov 6, 2017 at 5:16 PM, Faezeh Pousaneh wrote:
> I think I have my answer to my initial question; how to give an atom a
> dipole? One can use virtual sites.
>
>
> Bes
I think I have my answer to my initial question; how to give an atom a
dipole? One can use virtual sites.
Best regards
On Mon, Nov 6, 2017 at 3:03 PM, Faezeh Pousaneh wrote:
> David,
> do you thin that Stockmayer potential can be implemented by user-specified
> potential?
>
>
> Best regards
>
David,
do you thin that Stockmayer potential can be implemented by user-specified
potential?
Best regards
On Sun, Nov 5, 2017 at 4:18 PM, David van der Spoel
wrote:
> On 05/11/17 16:07, Faezeh Pousaneh wrote:
>
>> Yes, exactly. But my atom is uncharged sphere, I'll bring two similar size
>> a
On 05/11/17 16:07, Faezeh Pousaneh wrote:
Yes, exactly. But my atom is uncharged sphere, I'll bring two similar size
and similar mass (+ -) ions inside the sphere. So rotation will not happen
then for atom.
If you simulate multiple such spheres they will behave like a Stockmayer
dipolar flui
Yes, exactly. But my atom is uncharged sphere, I'll bring two similar size
and similar mass (+ -) ions inside the sphere. So rotation will not happen
then for atom.
On Nov 5, 2017 16:00, "David van der Spoel" wrote:
On 05/11/17 15:54, Faezeh Pousaneh wrote:
> So I guess the only solution can
On 05/11/17 15:54, Faezeh Pousaneh wrote:
So I guess the only solution can be:
I take two small ions bring them inside original atom, parametrize their
interactions with each other and the initial atom such that they stick
inside the atom.
What do you think?
In fact you are then creating a small
So I guess the only solution can be:
I take two small ions bring them inside original atom, parametrize their
interactions with each other and the initial atom such that they stick
inside the atom.
What do you think?
Best regards
On Sun, Nov 5, 2017 at 3:42 PM, David van der Spoel
wrote:
> O
On 04/11/17 19:19, Faezeh Pousaneh wrote:
Hi,
I have an uncharged atom, and I would like to give it a dipole. Any
suggestion?
impossible in gromacs.
Best regards
--
David van der Spoel, Ph.D., Professor of Biology
Head of Department, Cell & Molecular Biology, Uppsala University.
Box 596,
Hi,
I have an uncharged atom, and I would like to give it a dipole. Any
suggestion?
Best regards
--
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