[PyMOL] Thermal ellipsoid plot
Dear all, The size of isotropic atoms plotted by using "alter all, vdw = sqrt(b/8)/pi" and "show sphere" looks small compared with the size of anisotropic atoms displayed by "show ellipsoid" in PyMOL default setting with 50% probability. How can I plot the isotropic atoms with 50% probability? The data is a pdb file converted from a cif through Mercury software. Thank you very much for your help. Best regards, Koji ___ PyMOL-users mailing list Archives: http://www.mail-archive.com/pymol-users@lists.sourceforge.net Unsubscribe: https://sourceforge.net/projects/pymol/lists/pymol-users/unsubscribe
Re: [PyMOL] pymol in no-gui mode
thank you very much, Ali! I only changed the quotes in your script because I have integrated it to my shell script in order to use with the varibables: # run pymol to align the snapshots and save it to the session pymol -c -d " from pymol import cmd cmd.load('${sim}/${simulation}_after_minimization.pdb') cmd.load('${sim}/${simulation}_after_equilibration.pdb') cmd.remove('resn WAT') cmd.super('${simulation}_after_equilibration*','${simulation}_after_minimization*') cmd.bg_color('white') cmd.save('${output}/!!!pymol_sessions/${simulation}_superimposed.pse') " вс, 23 июн. 2019 г. в 12:05, Ali Kusay : > > Hi James, > > Just a follow up, I would still recommend you use the script in a file to do > this as it is less messy but it can be done: > > pymol -c -d ' > from pymol import cmd > cmd.load("A.pdb") > cmd.load("B.pdb") > cmd.load("C.pdb") > cmd.super("C*","A*") > cmd.super("B*","A*") > cmd.bg_color("white") > cmd.save("output.pse") > ' > > If you paste the above as is in shell It should work provided you are the > directory containing the 3 pdb files > > Executing pymol with -d flag in shell means you can input pymol commands, to > get around indentation you can run leave an ' apostrophe at the end to paste > the scripts in and execute all as a string without needing to save as a file > > Just for reference, the -c flag is "batch processing (no GUI)" and the > commands above can be saved into a python file and ran using: > > pymol -c -r "path_to_script" > > Hope this helps. > > Cheers, > > Ali > > > Ali Kusay | BPharm (Hons) | PhD Candidate & Pharmacist > The University of Sydney School of Pharmacy | Faculty of Medicine and Health > 424, Brain and Mind Centre | The University of Sydney | NSW 2050 > Email: akus8...@uni.sydney.edu.au > > > On 23/6/19, 7:00 pm, "James Starlight" wrote: > > hello there, > > As a part of my scripting routine, I would like to use pymol in no-gui > mode (directly in the linux shell) to do the following things: > 1) load in pymol 3 conformations of the same protein, which are > defined as A.pdb B.pdb C.pdb > 2) superimpose C to A using "super" or alternatively (which is better) > "alignall" to A > 3) change background of the session to white :-) > 4) save the pymol session for the superimposed A B and C as the *.pse > output file > > could you suggest me 1 string command for pymol, which I can directly > use in shell terminal to do the mentioned routines in no-gui mode? > > thanks you!! > > James > > > ___ > PyMOL-users mailing list > Archives: http://www.mail-archive.com/pymol-users@lists.sourceforge.net > Unsubscribe: > https://sourceforge.net/projects/pymol/lists/pymol-users/unsubscribe > > ___ PyMOL-users mailing list Archives: http://www.mail-archive.com/pymol-users@lists.sourceforge.net Unsubscribe: https://sourceforge.net/projects/pymol/lists/pymol-users/unsubscribe
Re: [PyMOL] pymol in no-gui mode
Hi James, Just a follow up, I would still recommend you use the script in a file to do this as it is less messy but it can be done: pymol -c -d ' from pymol import cmd cmd.load("A.pdb") cmd.load("B.pdb") cmd.load("C.pdb") cmd.super("C*","A*") cmd.super("B*","A*") cmd.bg_color("white") cmd.save("output.pse") ' If you paste the above as is in shell It should work provided you are the directory containing the 3 pdb files Executing pymol with -d flag in shell means you can input pymol commands, to get around indentation you can run leave an ' apostrophe at the end to paste the scripts in and execute all as a string without needing to save as a file Just for reference, the -c flag is "batch processing (no GUI)" and the commands above can be saved into a python file and ran using: pymol -c -r "path_to_script" Hope this helps. Cheers, Ali Ali Kusay | BPharm (Hons) | PhD Candidate & Pharmacist The University of Sydney School of Pharmacy | Faculty of Medicine and Health 424, Brain and Mind Centre | The University of Sydney | NSW 2050 Email: akus8...@uni.sydney.edu.au On 23/6/19, 7:00 pm, "James Starlight" wrote: hello there, As a part of my scripting routine, I would like to use pymol in no-gui mode (directly in the linux shell) to do the following things: 1) load in pymol 3 conformations of the same protein, which are defined as A.pdb B.pdb C.pdb 2) superimpose C to A using "super" or alternatively (which is better) "alignall" to A 3) change background of the session to white :-) 4) save the pymol session for the superimposed A B and C as the *.pse output file could you suggest me 1 string command for pymol, which I can directly use in shell terminal to do the mentioned routines in no-gui mode? thanks you!! James ___ PyMOL-users mailing list Archives: http://www.mail-archive.com/pymol-users@lists.sourceforge.net Unsubscribe: https://sourceforge.net/projects/pymol/lists/pymol-users/unsubscribe ___ PyMOL-users mailing list Archives: http://www.mail-archive.com/pymol-users@lists.sourceforge.net Unsubscribe: https://sourceforge.net/projects/pymol/lists/pymol-users/unsubscribe
[PyMOL] pymol in no-gui mode
hello there, As a part of my scripting routine, I would like to use pymol in no-gui mode (directly in the linux shell) to do the following things: 1) load in pymol 3 conformations of the same protein, which are defined as A.pdb B.pdb C.pdb 2) superimpose C to A using "super" or alternatively (which is better) "alignall" to A 3) change background of the session to white :-) 4) save the pymol session for the superimposed A B and C as the *.pse output file could you suggest me 1 string command for pymol, which I can directly use in shell terminal to do the mentioned routines in no-gui mode? thanks you!! James ___ PyMOL-users mailing list Archives: http://www.mail-archive.com/pymol-users@lists.sourceforge.net Unsubscribe: https://sourceforge.net/projects/pymol/lists/pymol-users/unsubscribe