[gmx-users] local pressure

[Justin Lemkul]

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 <jalemkul at 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
>>
>> ========================================
>> --
>> 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
>

-- 
========================================

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

========================================