[gmx-developers] Regarding commit Implementation of WAXS/SAXS refinement in MD!

David van der Spoel spoel at xray.bmc.uu.se
Fri Aug 22 07:51:51 CEST 2014

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 queries
> 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,
> Anjaiah

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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