[gmx-users] local pressure
x.periole at rug.nl
Wed May 1 11:12:39 CEST 2013
The use of the original code is quite straightforward, the post processing is a bit more confusing but quite accessible.
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.
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:
>> I found the branch of gromacs code called localpressure-4.0 at
>> 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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