PyMOL is a powerful and comprehensive molecular visualization product for rendering and animating 3D molecular structures. Pymol is a user-sponsored molecular visualization system on an open-source foundation.
This application requires a graphical connection using NX
$ echo 'set use_shaders, 0' >> ~/.pymolrc
PyMOL will crash unless shaders are turned off.
There is a special install of PyMOL that includes the PoseFilter plugin. It can be used by loading the posefilter module.
Allocate an interactive session and run the program. Sample session:
[user@biowulf]$ sinteractive --cpus-per-tasks=8 --mem=#g salloc.exe: Pending job allocation 46116226 salloc.exe: job 46116226 queued and waiting for resources salloc.exe: job 46116226 has been allocated resources salloc.exe: Granted job allocation 46116226 salloc.exe: Waiting for resource configuration salloc.exe: Nodes cn3144 are ready for job [user@cn3144 ~]$ module load pymol [user@cn3144 ~]$ pymol& [user@cn3144 ~]$ libGL error: unable to load driver: swrast_dri.so libGL error: failed to load driver: swrast PyMOL(TM) Molecular Graphics System, Version 126.96.36.199. Copyright (c) Schrodinger, LLC. All Rights Reserved. Created by Warren L. DeLano, Ph.D. PyMOL is user-supported open-source software. Although some versions are freely available, PyMOL is not in the public domain. If PyMOL is helpful in your work or study, then please volunteer support for our ongoing efforts to create open and affordable scientific software by purchasing a PyMOL Maintenance and/or Support subscription. More information can be found at "http://www.pymol.org". Enter "help" for a list of commands. Enter "help
" for information on a specific command. Hit ESC anytime to toggle between text and graphics. Detected OpenGL version prior to 2.0. Shaders and volumes unavailable. OpenGL graphics engine: GL_VENDOR: Mesa Project GL_RENDERER: Software Rasterizer GL_VERSION: 1.4 (2.1 Mesa 10.0.1) Detected 8 CPU cores. Enabled multithreaded rendering.
You should see the PyMOL GUI windows appear on your screen.