Thanks Xavier
Can you please elaborate on how to use and post-process the local pressure version of gromacs? Do you have any examples or reference article? May be you can create a HowTo wiki as Justin suggested, it would be of great help. Thanks Sikandar On Wed, May 1, 2013 at 5:03 AM, Justin Lemkul <[email protected]> wrote: > > > On 5/1/13 5:12 AM, XAvier Periole wrote: > >> >> The use of the original code is quite straightforward, the post >> processing is a bit more confusing but quite accessible. >> >> > That would be a great topic for a wiki How-To. > > > We have been using this code (the one available on the site) and related >> version in the lab and we definitely would find it very sad to not keep >> this feature available in GROMACS. >> >> > I never said it would go away, but given the fact that there have been no > updates to the git branch in over 3 years, it's simply unlikely that anyone > has cared to move it forward. If someone wants to update the code to be > compatible with 4.6, that would be a welcome contribution. Lack of any > request for improvements and inclusion in an official release has likely > led to the decline in interest from the development team. If you want > something included, you should file a feature request on > redmine.gromacs.org - it's the only official way we keep track of fixes > and features. If it's not there, it likely won't get addressed until one > of the developers has a compelling need to work on it. > > -Justin > > > On May 1, 2013, at 2:34 AM, Justin Lemkul <[email protected]> wrote: >> >> >>> >>> On 4/30/13 8:01 PM, Sikandar Mashayak wrote: >>> >>>> Hi >>>> >>>> I found the branch of gromacs code called localpressure-4.0 at >>>> http://redmine.gromacs.org/**projects/gromacs/repository/** >>>> show?rev=localpressure-4-0<http://redmine.gromacs.org/projects/gromacs/repository/show?rev=localpressure-4-0> >>>> . >>>> I am wondering whether this code can compute the spatial variation of >>>> pressure in given system. And if it does, how stable is this branch? Are >>>> there any known issues with it? And any particular reason this is not >>>> included in main gromacs releases? >>>> >>>> >>> Lack of documentation has made it very difficult to use, it is extremely >>> slow, and no one ever asks about it except once every few years. All of >>> those factors make it unlikely to ever incorporate into an actual release. >>> Given that the development process has gone on for years in the absence of >>> any real interest in the localpressure branch, it's probably more trouble >>> than it's worth to get it up and running effectively. >>> >>> -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<http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin> >>> >>> ==============================**========== >>> -- >>> gmx-users mailing list [email protected] >>> http://lists.gromacs.org/**mailman/listinfo/gmx-users<http://lists.gromacs.org/mailman/listinfo/gmx-users> >>> * Please search the archive at http://www.gromacs.org/** >>> Support/Mailing_Lists/Search<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 [email protected]. >>> * Can't post? Read >>> http://www.gromacs.org/**Support/Mailing_Lists<http://www.gromacs.org/Support/Mailing_Lists> >>> >> >> > -- > ==============================**========== > > 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<http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin> > > ==============================**========== > -- > gmx-users mailing list [email protected] > http://lists.gromacs.org/**mailman/listinfo/gmx-users<http://lists.gromacs.org/mailman/listinfo/gmx-users> > * Please search the archive at http://www.gromacs.org/** > Support/Mailing_Lists/Search<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 [email protected]. > * Can't post? Read > http://www.gromacs.org/**Support/Mailing_Lists<http://www.gromacs.org/Support/Mailing_Lists> > -- gmx-users mailing list [email protected] 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 [email protected]. * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
