Dear Pymol users! For better visualization of the MMGBSA outputs from MD performed for 10 ligands agains 1 receptor-target I wonder to map per-residue decomposition data from each of the systems onto the receptor's 3D structure. Eventually I'd like to produce 10 cartoon diagrams which would differs in the coloring according to the difference in the contribution of residues from the receptor's cavity to binding for different ligands. I will be very thankful if someone provide me with ideas of how such visualization could be done using receptors structure, decomposition logs as the inputs and/or pymol. Here some general idea whig came in mind- import column from the mmgbsa.log directly (with number of rows= number of receptors residues) to the receptor.pdb B-factors column (for instance making meaningful value for C-alpha atom and 0 for the rest). Will be very thankful for some examples of how it could be achieved e.g using combination of awk_sed if more trivial way is not exist.
Thanks for help!! James ------------------------------------------------------------------------------ BPM Camp - Free Virtual Workshop May 6th at 10am PDT/1PM EDT Develop your own process in accordance with the BPMN 2 standard Learn Process modeling best practices with Bonita BPM through live exercises http://www.bonitasoft.com/be-part-of-it/events/bpm-camp-virtual- event?utm_ source=Sourceforge_BPM_Camp_5_6_15&utm_medium=email&utm_campaign=VA_SF _______________________________________________ PyMOL-users mailing list (PyMOL-users@lists.sourceforge.net) Info Page: https://lists.sourceforge.net/lists/listinfo/pymol-users Archives: http://www.mail-archive.com/pymol-users@lists.sourceforge.net
