Re: [gmx-users] trjconv sampling according to a list of arbitrary times

t;irem.al...@duke.edu> Sent: 02 December 2016 18:00:50 To: gmx-us...@gromacs.org Subject: [gmx-users] trjconv sampling according to a list of arbitrary times Hi, I have a very long simulation and I want to run trjconv on the output to save snapshots from a list of times. For instance if t = [1,

Re: [gmx-users] trjconv sampling according to a list of arbitrary times

Hi, There are some other ways to subsample trajectory files, check out the help text. IIRC you can give it an index file of frame numbers, or something like that. Mark On Fri, 2 Dec 2016 23:01 Irem Altan wrote: > Hi, > > I have a very long simulation and I want to run

[gmx-users] trjconv sampling according to a list of arbitrary times

Hi, I have a very long simulation and I want to run trjconv on the output to save snapshots from a list of times. For instance if t = [1,20, 220, 620] in ps, I would do: gmx trjconv -f all.trr -s nvt.tpr -dump 1 -o conf1.pdb gmx trjconv -f all.trr -s nvt.tpr -dump 20 -o conf2.pdb gmx trjconv