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--- cluster:215 [2025/01/16 13:10]
hmeij07 [Magma]
+++ cluster:215 [2025/06/24 19:01] (current)
hmeij07 [Python]
@@ Line 13: / Line 13: @@
 https://dokuwiki.wesleyan.edu/doku.php?id=cluster:214#slurm_jobs
+===== ChimeraX =====
+  * https://www.rbvi.ucsf.edu/chimerax/
+  * installed on sharptail2
 ===== Magma =====
@@ Line 58: / Line 63: @@
 ===== AutoDock-GPU =====
+  * cuda-12.6 only added
+  * mwgpu256 queue
+  * gcc 9 needed for openmp
+  * module load autodock/20241101-cuda12.6
+  * /share/apps/CENTOS8/ohpc/software/AutoDock-GPU/cuda-12.6/bin/
   * https://github.com/ccsb-scripps/AutoDock-GPU/wiki/Guideline-for-users
@@ Line 352: / Line 363: @@
 >>>
 [hmeij@cottontail2 ~]$
+</code>
+  * **g_mmpba**
+  * https://g-mmpbsa.readthedocs.io/en/latest/install.html
+  * calterlab (Kayla)
+<code>
+$ module load python/3.12.0
+$ python3 -m pip install g_mmpbsa
+Collecting g_mmpbsa
+  Downloading g_mmpbsa-3.0.9-cp312-cp312-manylinux_2_27_x86_64.manylinux_2_28_x86_64.whl.metadata (3.0 kB)
+...
+Installing collected packages: g_mmpbsa
+Successfully installed g_mmpbsa-3.0.9
 </code>

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