[gmx-developers] Regarding commit Implementation of WAXS/SAXS refinement in MD!
David van der Spoel
spoel at xray.bmc.uu.se
Fri Aug 22 10:09:46 CEST 2014
On 2014-08-22 09:45, Anjaiah Nalaparaju wrote:
> Thank you very much for the response. I did the following.
> 1. git clone git://git.gromacs.org/gromacs.git
> <http://git.gromacs.org/gromacs.git> (to download the master branch)
> 2. git fetch https://gerrit.gromacs.org/gromacs refs/changes/59/2659/84
> && git format-patch -1 --stdout FETCH_HEAD (to apply patch to the source
> 3. mkdir build and under the build folder $cmake .. -DGMX_MPI=ON
> -DGMX_GPU=OFF -DGMX_BUILD_OWN_FFTW=ON -DGMX_DEFAULT_SUFFIX=OFF
> -DGMX_BINARY_SUFFIX=_mpi -DGMX_LIBS_SUFFIX=_mpi
> 4. Once the installation completed, under the bin folder I see all the
> tools same as before and didn't see any new tool related to waxsdebye.
> Version shows VERSION 5.1-dev-20140821-d9c0e41.
> May I know what is the name of new tool for WAXS/SAXS calculation.
gmx help commands
should show the command to be
> Thanks in advance.
> On Fri, Aug 22, 2014 at 1:51 PM, David van der Spoel
> <spoel at xray.bmc.uu.se <mailto:spoel at xray.bmc.uu.se>> wrote:
> On 2014-08-22 05:38, Anjaiah Nalaparaju wrote:
> Dear Dr. David van der Spoel,
> I am interested in the module you have been developing for
> WAXS/SAXS. I
> was introduced to this patch by Dr.Alexey Shvestov. I have two
> related to the this module and I have been suggested to contact
> you to
> get the accurate information on my queries.
> 1. I have downloaded the latest code (patch 83), if I install
> this copy
> I still didn't get the gmx waxsdebye or g_waxdebye tool to use
> under bin
> folder. Could you please guide me how can we try and test this
> tool now.
> You download the latest master branch, then apply the patch to the
> source code, by copying the link on the gerrit web site and rebuild
> and install. This works for us. We are still doing a bit of
> development but it is almost finished.
> 2. I am just curious to know why the same approach as g_sans has not
> been used in this module. I mean working in the real space was
> not chosen.
> In fact I don't know, Alexey has suggested the approaches are
> similar but I have not looked into it I must admit.
> Thanks in advance for your time and help. Sorry for sending mail
> to your
> personal email id.I have posted part of my queries in
> gmxdevelopers list
> but didnt get response.
> Sorry about that, but let's move the discussion back to the
> developers list so that others can join in as well. Please post
> further questions there in other words.
> Best regards,
> 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 <mailto:spoel at xray.bmc.uu.se>
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
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