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