farial.tavakoli at ymail.com
Tue Aug 15 07:36:28 CEST 2017
Thank you so much
From: Justin Lemkul <jalemkul at vt.edu>
To: gmx-users at gromacs.org
Sent: Monday, 14 August 2017, 16:35:58
Subject: Re: [gmx-users] ligand
On 8/14/17 2:03 AM, farial tavakoli wrote:
> Dear Justin
> Thanks for your advice.Now I am trying to create a .gro file from the united atom pdb structure file obtained from ATB by using :editconf -f xxx.pdb -o xxx.gro
> but faced to this warning:
> WARNING: all CONECT records are ignored
> would you please advice me how can i solve this problem?
You don't. You don't need connectivity information from the PDB because
it's all in the topology. This really shouldn't be a "warning," rather
an informative note.
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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