From 5e95a49cd5673bf3b52c4754d16002c3cac3e43a Mon Sep 17 00:00:00 2001 From: Dimitris Dellis <ntell@admin.grnet.gr> Date: Mon, 21 Feb 2022 19:27:00 +0000 Subject: [PATCH] Update README.md : Gromacs table, links and a recent number of source code lines. --- README.md | 16 +++++++++++++--- 1 file changed, 13 insertions(+), 3 deletions(-) diff --git a/README.md b/README.md index d4456b3..584ccd9 100644 --- a/README.md +++ b/README.md @@ -139,8 +139,17 @@ The application codes that constitute the UEABS are: </td> </tr> <tr> - <td>GROMACS</td> - <td>3,227,337</td> + <td>GROMACS + <ul> + <li><a href="http://www.gromacs.org">Website</a></li> + <li><a href="http://www.gromacs.org/Downloads">Source code</a></li> + <li><a href="https://repository.prace-ri.eu/git/UEABS/ueabs/-/tree/r2.2-dev/gromacs">Build and Run Instructions</a></li> + <li><a href="https://repository.prace-ri.eu/ueabs/GROMACS/2.2/GROMACS_TestCaseA.tar.xz">Test Case A</a></li> + <li><a href="https://repository.prace-ri.eu/ueabs/GROMACS/2.2/GROMACS_TestCaseB.tar.xz">Test Case B</a></li> + >li><a href="https://repository.prace-ri.eu/ueabs/GROMACS/2.2/GROMACS_TestCaseC.tar.xz">Test Case C</a></li> + </ul> + </td> + <td>862,079</td> <td>X</td> <td>X</td> <td>X</td> @@ -148,7 +157,8 @@ The application codes that constitute the UEABS are: <td></td> <td>X</td> <td>X</td> - <td></td> + <td>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 primarily designed for biochemical molecules like proteins, lipids and nucleic acids that have a lot of complicated bonded interactions, but since GROMACS is extremely fast at calculating the nonbonded interactions (that usually dominate simulations) many groups are also using it for research on non-biological systems, e.g. polymers. +GROMACS supports all the usual algorithms you expect from a modern molecular dynamics implementation.</td> </tr> <tr> <td>NAMD</td> -- GitLab