[gmx-users] local pressure

Justin Lemkul jalemkul at vt.edu
Wed May 1 02:34:34 CEST 2013

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 A. Lemkul, Ph.D.
Research Scientist
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080


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