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

Neda Rafiee nerafiee at ipm.ir
Mon Aug 7 18:17:45 CEST 2017

Thanks a lot Justin

----- 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 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

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