[gmx-users] Is any command to distinguish gromacs 4.5.4 and 4.5.5

[Acoot Brett]

Dear All,

Is any gromacs command which can tell us or distinguish whether what installed is gromacs 4.5.4 or 4.5.5?

Cheers,

Acoot


--- On Sat, 24/11/12, David van der Spoel <spoel at xray.bmc.uu.se> wrote:

> From: David van der Spoel <spoel at xray.bmc.uu.se>
> Subject: Re: [gmx-users] Different average H bonds with different g_hbond releases
> To: "Discussion list for GROMACS users" <gmx-users at gromacs.org>
> Received: Saturday, 24 November, 2012, 5:30 PM
> On 2012-11-24 05:41, Acoot Brett
> wrote:
> > If we got the results by 4.5.4, what will be the method
> to analyze it by 4.5.5? By a pathch or by installation of
> 4.5.5 to analyze the 4.5.4 results?
> >
> In practice there is no problem to have a number of gromacs
> versions 
> installed. It is typically not recommended to switch gromacs
> versions of 
> mdrun during a project - unless there are know issues
> -  but for the 
> analysis this is less critical. In this case 4.5.5 should be
> used.
> 
> > Cheers,
> >
> > Acoot
> >
> > --- On Sat, 24/11/12, Justin Lemkul <jalemkul at vt.edu>
> wrote:
> >
> >> From: Justin Lemkul <jalemkul at vt.edu>
> >> Subject: Re: [gmx-users] Different average H bonds
> with different g_hbond releases
> >> To: "Discussion list for GROMACS users" <gmx-users at gromacs.org>
> >> Received: Saturday, 24 November, 2012, 9:30 AM
> >>
> >>
> >> On 11/23/12 5:23 PM, Luigi CAVALLO wrote:
> >>>
> >>>
> >>> Hi,
> >>>
> >>> we have a .xtc and .tpr file. We were
> interested in
> >> the
> >>> average number of H-bonds in the last 10ns of a
> 60ns
> >> long trajectory. We
> >>> analyzed the jobs as g_hbond -f
> traj1_0-60ns.xtc -s
> >> topol.tpr -b 50000
> >>> -num hbond.xvg. We are displaced by having a
> different
> >> number depending
> >>> on the g_hbond release.
> >>>
> >>> Release 4.5.4 : Average number of hbonds per
> >>> timeframe 163.620 out of 118112 possible
> >>>
> >>> Release 4.5.5 : Average
> >>> number of hbonds per timeframe 168.168 out of
> 118112
> >> possible
> >>>
> >>> Looking
> >>> at the hbond.xvg file, the number of H-bonds in
> each
> >> frame are clearly
> >>> different between the two releases. How is
> this
> >> possible ? We checked
> >>> single versus double precision g_hbonds, same
> behavior.
> >> We checked that
> >>> the initial part of the output, i.e. all the
> various
> >> g_hbond defaults,
> >>> they are the same. We tested different
> computers and
> >> compilations, same
> >>> behavior.
> >>>
> >>> The topology and the md run were done with
> release
> >> 4.5.4 if
> >>> this could be a relevant information.
> >>>
> >>
> >> There was a bug that was fixed in May 2011 wherein
> 4.5.4
> >> reported too few
> >> hydrogen bonds.
> >>
> >> commit 91a481fad7ef0d87a4f8b2cb633c9dc40644350c
> >> Author: Erik Marklund <erikm at anfinsen.bmc.uu.se>
> >> Date:   Tue May 10 14:37:10 2011
> +0200
> >>
> >>       Fixed long standing
> bug where the
> >> merging resulted in too few hbonds.
> >>
> >>
> >> -Justin
> >>
> >> --
> >> ========================================
> >>
> >> Justin A. Lemkul, Ph.D.
> >> Research Scientist
> >> Department of Biochemistry
> >> Virginia Tech
> >> Blacksburg, VA
> >> jalemkul[at]vt.edu | (540) 231-9080
> >> http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin
> >>
> >> ========================================
> >> --
> >> gmx-users mailing list    gmx-users at gromacs.org
> >> http://lists.gromacs.org/mailman/listinfo/gmx-users
> >> * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/Search
> >> before posting!
> >> * Please don't post (un)subscribe requests to the
> list. Use
> >> the
> >> www interface or send it to gmx-users-request at gromacs.org.
> >> * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
> >>
> 
> 
> -- 
> David van der Spoel, Ph.D., Professor of Biology
> Dept. of Cell & Molec. Biol., Uppsala University.
> Box 596, 75124 Uppsala, Sweden. Phone:   
> +46184714205.
> spoel at xray.bmc.uu.se 
>   http://folding.bmc.uu.se
> -- 
> gmx-users mailing list    gmx-users at gromacs.org
> http://lists.gromacs.org/mailman/listinfo/gmx-users
> * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/Search
> before posting!
> * Please don't post (un)subscribe requests to the list. Use
> the 
> www interface or send it to gmx-users-request at gromacs.org.
> * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
>