is step. The potential energy has been alsoincreased quickly and
> then reached to steady state. Is the system?in its minimum potential energy
> in this step??The potential energy has been almost constantduring the
> second equilibration phase and production MD.?These steps performed und
s a lot?
--
Message: 3
Date: Tue, 31 Jul 2018 19:38:41 -0400
From: Dan Gil
To: gmx-us...@gromacs.org
Subject: Re: [gmx-users] zig-zag stacking
Message-ID:
Content-Type: text/plain; charset="UTF-8"
Hi,
I haven't tried it, but I wonder if the gmx
Adding on to Dan’s suggestions, you can create a box containing two unit
cell using editconf (translate one molecule accordingly) and then replicate
that box using genconf to get required confirmation.
Thanks!
Lakshman
On Tue, Jul 31, 2018 at 6:39 PM Dan Gil wrote:
> Hi,
>
> I haven't tried
Hi,
I haven't tried it, but I wonder if the gmx editconf utility can be used to
translate groups of atoms, where the group is defined with an index file
(make_ndx).
Dan
On Tue, Jul 31, 2018 at 1:21 PM, Nagasree Garapati <
nagasree.garap...@mail.wvu.edu> wrote:
> Hi All
>
>
> I am trying to
Hi All
I am trying to look at the pore space availability and property differences
between supercells created by stacking unitcells on top of each other and by
zigzag stacking.
In Gromacs genconf can be used to create a super cell by stacking unit cells on
top of each other, is there a way
