[gmx-users] An conda package for installing gromacs 4.5.5 on 64-bit

[João Henriques]

I see what you mean. I've also worked with methods that required
modification/wrapping of specific (older) versions of gromacs. The amount
of people that do this is however much lower than those running vanilla
gromacs, so you should probably conserve your time and effort, unless
there's a big demand for it and you feel like providing.

Regarding the versions, if you'd like to just provide a quick way for
people to install gromacs, then sticking to the latest version of the
current and former series would probably suffice. For people wanting to
build on top of gromacs it's more difficult to guess their needs are.

J

On Fri, Jan 19, 2018 at 10:10 AM, 蕭毅 <hsiaoyi0504 at gmail.com> wrote:

> Hi James, Joao:
>
> Thanks for your reply. I know the 4.5.5 is a old version, but I found some
> useful paper used this version, and some of my work in graduate school is
> based on the method developed on this version. At the same time, my work is
> a stand-alone software application. I had a hard time trying to simplify
> the procedure to building the enviroment needed by my software application,
> so I initially developed this to solve some of the headache and thought
> that it might be helpful to other people who also want to build
> applications based on gromacs. I can also try to provide packages for newer
> version of gromacs, but I left the gromacs for a while. What are the most
> few important versions that you think I should support first ?
>
> Best regards,
> Leo (Yi Hsiao)
>
> Date: Fri, 19 Jan 2018 09:19:17 +0100
> From: Jo?o Henriques <joao.m.a.henriques at gmail.com>
> To: gmx-users at gromacs.org
> Subject: Re: [gmx-users] An conda package for installing gromacs 4.5.5
>         on 64-bit linux system
> Message-ID:
>         <CAHv45qMpgsEiWo4Gfr+3-8ni8H+wDJPCfG51ukN5Vvt32m2t=Q at mail.
> gmail.com>
> Content-Type: text/plain; charset="UTF-8"
>
> Exactly, that version is 7 years old or so. It's a good initiative
> nonetheless, just wished it offered a more recent version.
>
> J
>
> On Fri, Jan 19, 2018 at 6:08 AM, James Krieger <jamesmkrieger at gmail.com>
> wrote:
>
> > Why 4.5.5?
> >
> > On Thu, Jan 18, 2018 at 11:26 PM, ?? <hsiaoyi0504 at gmail.com> wrote:
> >
> > > Hi gromacs users:
> > >
> > > I just wrote this to share that I write a conda package let you to
> > install
> > > gromacs 4.5.5 on 64-bit linux system:
> > > https://anaconda.org/hsiaoyi0504/gromacs
> > >
> > > The objective of this package is to let people build applications based
> > on
> > > gromacs more easier, such as prediction system based on result produced
> > by
> > > gromacs. Some similar work for gromas 4.6.5 is in bioconda:
> > > https://anaconda.org/bioconda/gromacs. If you have any question or
> > > suggestion, you can email me or leave message on issue system of repo
> for
> > > the source code to build the conda package.
> > > https://github.com/hsiaoyi0504/conda_gromacs_4.5.5.
> > >
> > > Best regards,
> > > Leo (Yi Hsiao)
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