Von: gromacs.org_gmx-users-boun...@maillist.sys.kth.se
im Auftrag von Justin
Lemkul
Gesendet: Mittwoch, 2. September 2015 22:40
An: gmx-us...@gromacs.org
Betreff: Re: [gmx-users] trjconv -pbc nojump
On 9/2/15 9:36 AM, Reisser, Sabine (IPC) wrote:
> Well, in the en
On 9/2/15 9:36 AM, Reisser, Sabine (IPC) wrote:
Well, in the end I would like to have an average value for the P atoms of
each leaflet. I know which lipids belong to which leaflet, but I need to
avoid box jumps along z, otherwise I will obviously get a wrong average.
Using first trjconv -pbc w
ology
Von: gromacs.org_gmx-users-boun...@maillist.sys.kth.se
im Auftrag von Justin
Lemkul
Gesendet: Mittwoch, 2. September 2015 15:06
An: gmx-us...@gromacs.org
Betreff: Re: [gmx-users] trjconv -pbc nojump
On 9/2/15 9:04 AM, Reisser, Sabine (IPC) wrote:
> Thanks, I made them whole and
ology
Von: gromacs.org_gmx-users-boun...@maillist.sys.kth.se
im Auftrag von Justin Lemkul
Gesendet: Mittwoch, 2. September 2015 14:13
An: gmx-us...@gromacs.org
Betreff: Re: [gmx-users] trjconv -pbc nojump
On 9/2/15 7:17 AM, Reisser, Sabine (IPC) wrote:
Thank
mx-us...@gromacs.org
Betreff: Re: [gmx-users] trjconv -pbc nojump
On 9/2/15 7:17 AM, Reisser, Sabine (IPC) wrote:
> Thanks for the reply, but I don't want the lipids to jump from one edge of
> the box to the other, which they do with this option, even though they remain
> complete.
_
Von: gromacs.org_gmx-users-boun...@maillist.sys.kth.se
im Auftrag von Ganesh Shahane
Gesendet: Mittwoch, 2. September 2015 12:19
An: gmx-us...@gromacs.org
Betreff: Re: [gmx-users] trjconv -pbc nojump
Hi Reisser,
Instead of using -pbc nojump, use -pbc whole.
On Wed, Sep 2, 2015 at 2:47 PM, Re
ology
Von: gromacs.org_gmx-users-boun...@maillist.sys.kth.se
im Auftrag von Ganesh
Shahane
Gesendet: Mittwoch, 2. September 2015 12:19
An: gmx-us...@gromacs.org
Betreff: Re: [gmx-users] trjconv -pbc nojump
Hi Reisser,
Instead of using -pbc nojump, use
Hi Reisser,
Instead of using -pbc nojump, use -pbc whole.
On Wed, Sep 2, 2015 at 2:47 PM, Reisser, Sabine (IPC) <
sabine.reis...@kit.edu> wrote:
> Hi,
>
>
> I want to use trjconv -pbc nojump to create a trajectory without box
> jumping of molecules. The molecules (lipids) also start to diffuse o
Hi,
I want to use trjconv -pbc nojump to create a trajectory without box jumping of
molecules. The molecules (lipids) also start to diffuse out of the box like
they should, but in some a part of the molecule still jumps (as I could observe
in xy direction), while the rest doesn't, leading to a
