[gmx-users] The official release of GROMACS 2018

[Mark Abraham]

Hi,

Please start a new email, rather than replying to a digest and confusing
the history of the mailing list archive.

On Fri, Jan 12, 2018 at 7:05 AM Adarsh V. K. <adarsh_p130085bt at nitc.ac.in>
wrote:

> In case of Protein-ligand simulation,
>
> 1) Whether all commands used in GROMACS 5.1.4 is supported in GROMACS 2018
> also ?.
>

No, please see the release notes for the relevant intervening versions for
summary of the things changed.


> 2) Can I use a data file generated by Gromacs 5.1.4 in Gromacs 2018 to
> extend a completed protein-ligand simulation?. If yes which data file I
> should exactly copy to extend the simulation in new folder.
>

Checkpoint restarts are not supported between major version changes (we
need the ability to change the format more than users need the ability to
extend seamlessly). Otherwise, you can use gmx grompp and/or gmx
convert-tpr as normal to extend simulations. See the user guide of e.g. the
2018 documentation for some examples.

Mark


> ------------------------------
> >
> > Message: 4
> > Date: Thu, 11 Jan 2018 02:30:15 +0000
> > From: Mark Abraham <mark.j.abraham at gmail.com>
> > To: Discussion list for GROMACS users <gmx-users at gromacs.org>,
> >         " gmx-announce at gromacs.org" <gmx-announce at gromacs.org>
> > Subject: [gmx-users] GROMACS 2018 official release
> > Message-ID:
> >         <CAMNuMARcuLVp9E6rRnYCm01QK2oMyfSicRPCkrfd2bgRCYd_bA at mail.
> > gmail.com>
> > Content-Type: text/plain; charset="UTF-8"
> >
> > Hi GROMACS users,
> >
> > The official release of GROMACS 2018 is now available.
> >
> > What new things can you expect? Please see the release notes highlights
> at
> > http://manual.gromacs.org/documentation/2018/release-notes/index.html.
> >
> > You can find the code, manual, release notes, installation instructions
> and
> > test suite at the links below.
> >
> > Code: ftp://ftp.gromacs.org/pub/gromacs/gromacs-2018.tar.gz
> > Documentation: http://manual.gromacs.org/documentation/2018/index.html
> > (includes install guide, user guide, reference manual, and release notes)
> > Test Suite:
> http://gerrit.gromacs.org/download/regressiontests-2018.tar.gz
> >
> > Happy simulating!
> >
> > Mark Abraham
> > GROMACS development manager
> >
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