Re: [gmx-users] REMD ensemble of states

2016-11-15 Thread Abramyan, Tigran
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

2016-11-13 Thread Abramyan, Tigran
...@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

Re: [gmx-users] REMD ensemble of states

2016-11-08 Thread Mark Abraham
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

2016-11-08 Thread Abramyan, Tigran
.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

2016-11-08 Thread Mark Abraham
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