Re: [gmx-users] REMD ensemble of states

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,

Re: [gmx-users] REMD ensemble of states

Subject: Re: [gmx-users] REMD ensemble of states Yes On Tue, 8 Nov 2016 18:43 Abramyan, Tigran <tig...@email.unc.edu> wrote: > Hi Mark, > > Thanks a lot for your prompt response. So demux.pl creates continuous > trajectories, *_trajout.xtc, but the ensemble of states (lowes

Re: [gmx-users] REMD ensemble of states

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

Re: [gmx-users] REMD ensemble of states

.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

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 wrote: > Hi, > > > I conducted REMD, and extracted the trajectories via > trjcat -f *.trr -demux replica_index.xvg > And now I was wondering which

[gmx-users] REMD ensemble of states

Hi, I conducted REMD, and extracted the trajectories via trjcat -f *.trr -demux replica_index.xvg And now I was wondering which *.xtc file is the ensemble of states at the baseline replica (lowest temperature replica). Intuitively my guess is that the numbers in the names of *_trajout.xtc