[gmx-users] ligand

[‪farial tavakoli‬ ‪]

Hi Justin 

Thank you so much
with best 
Farial


      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

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

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