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--- howto:gromacs [2021/07/21 16:08]
kgovender
+++ howto:gromacs [2024/08/12 13:29] (current)
alopis
@@ Line 1: / Line 1: @@
 ====== Gromacs ======
-Execute **qgromacs_2018**, **qgromacs_2018-2**,**qgromacs_2019-4** or **qgromacs_2020-1** on login node and follow the prompts.
+The available **Easy Scripts** (cpu and gpu versions) for Gromacs are:
+**qgromacs_2024-1,  qgromacs_2023-1, qgromacs_2022-4, qgromacs_2020-1,qgromacs_2019-4, qgromacs_2018-6, qgromacs_2018-2 and qgromacs_2018 **
+**qgromacs_2024-1_gpu,  qgromacs_2023-1_gpu, qgromacs_2021-1_gpu, qgromacs_2020-1_gpu, qgromacs_2019-4_gpu and qgromacs_2018-6_gpu**
+Execute any of these **Easy Scripts** on the login node (on a lustre subdirectory) and follow the prompts.
 This script handles PBS setup and submission.
 Sets up the mpi environment variables allowing you to run over multiple processors and nodes.
 Examples of script execution are provided below.
+**Note**, please first include this **module load** - even better if your add this line to your .bashrc, then the Easy Scripts should be visible and available:
+  module load chpc/easy_scripts
                     EXAMPLE1

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