gmail.com>
Sent: Monday, November 14, 2016 1:20 AM
To: gmx-us...@gromacs.org
Subject: Re: [gmx-users] REMD ensemble of states
Hi,
The ensemble at each temperature is intrinsically discontinuous. You can't
make it look continuous. What are you trying to do?
Mark
On Mon, 14 Nov 2016 05:26 Abramyan,
...@maillist.sys.kth.se <
> gromacs.org_gmx-users-boun...@maillist.sys.kth.se> on behalf of Mark
> Abraham <mark.j.abra...@gmail.com>
> Sent: Tuesday, November 8, 2016 5:53 AM
> To: gmx-us...@gromacs.org
> Subject: Re: [gmx-users] REMD ensemble of states
>
> Hi,
>
> Mdrun wrote
maillist.sys.kth.se> on behalf of Mark
> Abraham <mark.j.abra...@gmail.com>
> Sent: Tuesday, November 8, 2016 5:53 AM
> To: gmx-us...@gromacs.org
> Subject: Re: [gmx-users] REMD ensemble of states
>
> Hi,
>
> Mdrun wrote that. You made the trajectories conti
.org
Subject: Re: [gmx-users] REMD ensemble of states
Hi,
Mdrun wrote that. You made the trajectories contiguous with the demux.
Mark
On Tue, 8 Nov 2016 04:55 Abramyan, Tigran <tig...@email.unc.edu> wrote:
> Hi,
>
>
> I conducted REMD, and extracted the trajectorie
Hi,
Mdrun wrote that. You made the trajectories contiguous with the demux.
Mark
On Tue, 8 Nov 2016 04:55 Abramyan, Tigran wrote:
> Hi,
>
>
> I conducted REMD, and extracted the trajectories via
> trjcat -f *.trr -demux replica_index.xvg
> And now I was wondering which