Sent from Yahoo Mail on Android ----- Forwarded Message ----- From: "Mansoureh Shahbazi" <shahbazi.2...@rocketmail.com> To: "gmx-us...@gromacs.org" <gmx-us...@gromacs.org>, "Justin Lemkul" <jalem...@vt.edu> Cc: Sent: Sun, Mar 11, 2018 at 1:22 Subject: Re: [gmx-users] -sep option Dear justin, I want to make pdb files with regular intervals from a long trajectory.Can you please tell me an example command line using -sep? I want to get 100 pdbs from a 100 ns trajectory with 1ns (1000 ps) intervals.
Sent from Yahoo Mail on Android On Sat, Mar 10, 2018 at 20:56, Justin Lemkul<jalem...@vt.edu> wrote: On 3/10/18 9:18 AM, Mansoureh Shahbazi wrote: > Dear colleagues, How should I use -sep option to convert a frame of a > trajectory to pdb? Can anyone send me the command line? Thanks The -sep option is used to write a given interval of a trajectory into separate files. If you just want a single frame, you should use -dump and the corresponding time in ps. -Justin -- ================================================== Justin A. Lemkul, Ph.D. Assistant Professor Virginia Tech Department of Biochemistry 303 Engel Hall 340 West Campus Dr. Blacksburg, VA 24061 jalem...@vt.edu | (540) 231-3129 http://www.biochem.vt.edu/people/faculty/JustinLemkul.html ================================================== -- Gromacs Users mailing list * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists * For (un)subscribe requests visit https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to gmx-users-requ...@gromacs.org. -- Gromacs Users mailing list * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists * For (un)subscribe requests visit https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to gmx-users-requ...@gromacs.org.
