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 <jalem...@vt.edu> 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.
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
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========================================
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
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