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[task #15639] Building GROMACS in Maneage
From: |
Surena Fatemi |
Subject: |
[task #15639] Building GROMACS in Maneage |
Date: |
Wed, 13 May 2020 12:48:39 -0400 (EDT) |
User-agent: |
Mozilla/5.0 (X11; Linux x86_64) AppleWebKit/537.36 (KHTML, like Gecko) Chrome/74.0.3729.169 Safari/537.36 |
Follow-up Comment #1, task #15639 (project reproduce):
[comment #0 original submission:]
> "GROMACS <http://www.gromacs.org/About_Gromacs> is a versatile package to
perform molecular dynamics, i.e. simulate the Newtonian equations of motion
for systems with hundreds to millions of particles." It is a commonly used
package in molecular dynamics simulations and has been proposed to be included
in Maneage by Yahya Sefidbakht.
>
> Its installation instructions
<http://www.gromacs.org/Documentation_of_outdated_versions/Installation_Instructions_4.5>
are also available and fortunately it seems to only depend on FFTW, other than
that apparently it just needs a C compiler!
>
> So it should be fairly easy to include it in the `high-level.mk' step.
Surena, do have time to try adding it to Maneage?
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