[gmx-users] Possible to extract gro file from a tpr?

[ABEL Stephane]

Hi 

A quick question here, before to read this response I thought (but never tested) that it was possible to extract a pdb from a tpr since we use one to generate a tpr with grompp. So how is store the atomic coordinates of a system in a tpr file ?

Thanks  

----------------------------------------------------------------------

Message: 1
Date: Tue, 3 Apr 2018 10:54:09 +0200
From: Viveca Lindahl <vivecalindahl at gmail.com>
To: gmx-users at gromacs.org
Subject: Re: [gmx-users] Possible to extract gro file from a tpr?
Message-ID:
        <CABxAduVNp8A9W9NgWEx-=O84ud5g-==oU1pYwq2WV9ibapEHqg at mail.gmail.com>
Content-Type: text/plain; charset="UTF-8"

Wish I could +1 the best response here :) Thanks.

--
Viveca


On Fri, Mar 30, 2018 at 8:35 PM, Mark Abraham <mark.j.abraham at gmail.com>
wrote:

> Just say No! :-)
>
> On Fri, Mar 30, 2018, 19:58 Alex <nedomacho at gmail.com> wrote:
>
> > Or, and that is a very peculiar option, genion with -conc 0. :)
> >
> > Alex
> >
> >
> > On 3/30/2018 4:28 AM, Justin Lemkul wrote:
> > > On Fri, Mar 30, 2018 at 5:38 AM Viveca Lindahl <
> vivecalindahl at gmail.com>
> > > wrote:
> > >
> > >> Hi users,
> > >>
> > >> Is it possible to extract a gro file from a tpr?  Unfortunately 'gmx
> > mdrun
> > >> -nsteps 0' does not give a confout.gro :)
> > >>
> > > Just use editconf.
> > >
> > > -Justin
>