[gmx-users] Fwd: Difference between gmx spol and gmx h2order in calculationg the orientation of water around surface and solute?
dallas.warren at monash.edu
Wed Sep 12 10:59:53 CEST 2018
Have you tried either?
That would be the first thing to do, try them out, see what results you
get, see if they are want you need.
On Wed, 12 Sep. 2018, 6:08 pm rose rahmani, <rose.rhmn93 at gmail.com> wrote:
> ---------- Forwarded message ---------
> From: rose rahmani <rose.rhmn93 at gmail.com>
> Date: Sun, 9 Sep 2018, 15:24
> Subject: Difference between gmx spol and gmx h2order in calculationg the
> orientation of water around surface and solute?
> To: <gmx-users at gromacs.org>
> I study the properties of water molecules above surface which is in xy
> I want to calculate the distribution of water polarization above surface. I
> didn't do polarizable simulation, i just mean the orientation of dipole
> moment vector if water above surface and calculate the distributios of the
> magnitude and y-component of these vectors.
> I read about some gmx analyzes but i can't decide that which are really the
> best for my needs.
> Do you think gmx spol can exactly do what i want? So what could be its
> difference between gmx h2order in my case? Are they really different in my
> case? (As both of them use dipole as water representation)
> What about gmx sorient?
> If i have an amino acid in my system too, and i wanted to calculate the
> orientation of water dipoles around amino acid, should i use gmx spol or
> gmx sorient?
> I know i asked many questions in one email, but they are really really
> important and a little confusing for me. So i really would be appreciated
> if you answer me.
> Best rehards
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