[gmx-users] converting xtc to pdb without need to tpr file using trjconv

[Neda Rafiee]

Thanks a lot Justin
Neda


----- Original Message -----
From: Justin Lemkul <jalemkul at vt.edu>
To: gmx-users at gromacs.org
Sent: Mon, 07 Aug 2017 19:08:05 +0430 (IRDT)
Subject: Re: [gmx-users] converting xtc to pdb without need to tpr file using trjconv



On 8/7/17 2:42 AM, Neda Rafiee wrote:
> Dear users,
> Anyone knows how can I use trjconv to convert an xtc file to pdb format without need to tpr file ?

trjconv does accept PDB files to -s but then you don't get PBC or connectivity 
information.  You need to provide some source of atom and residue names, because 
none of that is in an XTC file.

-Justin

-- 
==================================================

Justin A. Lemkul, Ph.D.
Assistant Professor
Virginia Tech Department of Biochemistry

303 Engel Hall
340 West Campus Dr.
Blacksburg, VA 24061

jalemkul at 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-request at gromacs.org.