Re: [PyMOL] PyMOL-users Digest, Vol 45, Issue 10
Hello Sing, Perhaps going over the basic tutorial will help make things clear: http://wwwuser.gwdg.de/~dseelig/plugin_tutorial.html Best, Shiven On Fri, Feb 19, 2010 at 1:13 PM, Kin Sing Stephen Lee wrote: > Dear all, > > Sorry I fixed the prepare_ligand4.py problem. However, when I try to > do the autodock in the plugin, the plugin cannot recognize the > receptor so there is no choice available in the receptor in the > docking page. If I click autogrid or autodock, the program shows no > response. Is there any setting I could check and fix it? > > Thank you very much > > Sing > > On Feb 19, 2010, at 9:33 AM, pymol-users-requ...@lists.sourceforge.net > wrote: > >> Send PyMOL-users mailing list submissions to >> pymol-us...@lists.sourceforge.net >> >> To subscribe or unsubscribe via the World Wide Web, visit >> https://lists.sourceforge.net/lists/listinfo/pymol-users >> or, via email, send a message with subject or body 'help' to >> pymol-users-requ...@lists.sourceforge.net >> >> You can reach the person managing the list at >> pymol-users-ow...@lists.sourceforge.net >> >> When replying, please edit your Subject line so it is more specific >> than "Re: Contents of PyMOL-users digest..." >> >> >> Today's Topics: >> >> 1. Re: coordinate systems of pymol and povray (Tsjerk Wassenaar) >> 2. FreeMOL (Jason Vertrees) >> 3. Re: PyMOL-users Digest, Vol 45, Issue 9 (Kin Sing Stephen Lee) >> 4. Save movie not working (Kent Rossman) >> >> >> -- >> >> Message: 1 >> Date: Thu, 18 Feb 2010 21:42:39 +0100 >> From: Tsjerk Wassenaar >> Subject: Re: [PyMOL] coordinate systems of pymol and povray >> To: gabriela.schlau-co...@alumni.brown.edu, pymol-users >> >> Message-ID: >> <8ff898151002181242o50721274q14324f2a14209...@mail.gmail.com> >> Content-Type: text/plain; charset="iso-8859-1" >> >> Hi Gabriela, >> >> If you only want to get the molecule back in view and rotate/translate >> it to your liking, you can use commands like: >> >> #declare Protein = union { #include "protein.inc" } >> #declare Center = (min_extent(Protein)+max_extent(Protein))/2; >> object { Protein translate -Center } >> >> If you want to preserve the view you had in Pymol, you'll need >> something more. For this purpose I wrote a set of POV-Ray macros, >> which are attached. For this to work, you have to save the view from >> get_view(). If you used the (better ;)) second version of make_pov >> from the wiki, the view is already saved in the pov-ray file. Place >> the macro file somewhere where POV-Ray can find it, and uncomment the >> section in the .pov file starting with "Uncomment the following >> lines" :) Now, if you want to add objects to your scene that you have >> defined based on the coordinates in the pdb file, you can use >> something like: >> >> // This draws a sphere of radius 1 at the origin of your .pdb >> coordinate system >> sphere { 0, 1 SET_PYMOL_VIEW( PYMOL_VIEW )) } >> >> For more extensive information, read the first section of the file. If >> things are still unclear, feel free to contact me. And if you find >> that you've managed to do really cool stuff with it, please let me >> know :) >> >> >> Hope it helps, >> >> Tsjerk >> >> On Wed, Feb 17, 2010 at 5:07 PM, Gabriela Schlau-Cohen >> wrote: >>> Hi all, >>> >>> I am trying to load a pymol graphic into povray and then add on >>> geometric >>> objects.? I exported and loaded the molecular model from pymol >>> successfully >>> using the make_pov.py script from the wiki. ?I can then copy and >>> paste that >>> file into povray to generate the molecules through povray. ?Then, >>> when I >>> save the object in pymol to get the molecular coordinates, the >>> coordinates >>> are in a different system. >>> Can someone tell me how to get the molecular coordinates and a >>> povray file >>> in the same coordinate system? >>> Thanks, >>> Gabriela >>> >>> Hotmail: Trusted email with powerful SPAM protection. Sign up now. >>> -- >>> Download Intel? Parallel Studio Eval >>> Try the new software tools for yourself. Speed compiling, find bugs >>> proactively, and fine-tune applications for parallel performance. >>> See why Intel Parallel Studio got high marks during beta. >>> http://p.sf.net/sfu/intel-sw-dev >>> ___ >>> 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 >>> >> >> >> >> -- >> Tsjerk A. Wassenaar, Ph.D. >> >> Computational Chemist >> Medicinal Chemist >> Neuropharmacologist >> -- next part -- >> A non-text attachment was scrubbed... >> Name: pymolmacro.inc.gz >> Type: application/x-gzip >> Size: 2390 bytes >> Desc: not
Re: [PyMOL] PyMOL-users Digest, Vol 45, Issue 10
Sing, if there is no receptor listed you probably didn't generate one. You can do that on the "Generate Receptor" page. -Daniel On Friday 19 February 2010 07:13:58 pm Kin Sing Stephen Lee wrote: > Dear all, > > Sorry I fixed the prepare_ligand4.py problem. However, when I try to > do the autodock in the plugin, the plugin cannot recognize the > receptor so there is no choice available in the receptor in the > docking page. If I click autogrid or autodock, the program shows no > response. Is there any setting I could check and fix it? > > Thank you very much > > Sing > > On Feb 19, 2010, at 9:33 AM, pymol-users-requ...@lists.sourceforge.net > > wrote: > > Send PyMOL-users mailing list submissions to > >pymol-users@lists.sourceforge.net > > > > To subscribe or unsubscribe via the World Wide Web, visit > >https://lists.sourceforge.net/lists/listinfo/pymol-users > > or, via email, send a message with subject or body 'help' to > >pymol-users-requ...@lists.sourceforge.net > > > > You can reach the person managing the list at > >pymol-users-ow...@lists.sourceforge.net > > > > When replying, please edit your Subject line so it is more specific > > than "Re: Contents of PyMOL-users digest..." > > > > > > Today's Topics: > > > > 1. Re: coordinate systems of pymol and povray (Tsjerk Wassenaar) > > 2. FreeMOL (Jason Vertrees) > > 3. Re: PyMOL-users Digest, Vol 45, Issue 9 (Kin Sing Stephen Lee) > > 4. Save movie not working (Kent Rossman) > > > > > > -- > > > > Message: 1 > > Date: Thu, 18 Feb 2010 21:42:39 +0100 > > From: Tsjerk Wassenaar > > Subject: Re: [PyMOL] coordinate systems of pymol and povray > > To: gabriela.schlau-co...@alumni.brown.edu, pymol-users > > > > Message-ID: > ><8ff898151002181242o50721274q14324f2a14209...@mail.gmail.com> > > Content-Type: text/plain; charset="iso-8859-1" > > > > Hi Gabriela, > > > > If you only want to get the molecule back in view and rotate/translate > > it to your liking, you can use commands like: > > > > #declare Protein = union { #include "protein.inc" } > > #declare Center = (min_extent(Protein)+max_extent(Protein))/2; > > object { Protein translate -Center } > > > > If you want to preserve the view you had in Pymol, you'll need > > something more. For this purpose I wrote a set of POV-Ray macros, > > which are attached. For this to work, you have to save the view from > > get_view(). If you used the (better ;)) second version of make_pov > > from the wiki, the view is already saved in the pov-ray file. Place > > the macro file somewhere where POV-Ray can find it, and uncomment the > > section in the .pov file starting with "Uncomment the following > > lines" :) Now, if you want to add objects to your scene that you have > > defined based on the coordinates in the pdb file, you can use > > something like: > > > > // This draws a sphere of radius 1 at the origin of your .pdb > > coordinate system > > sphere { 0, 1 SET_PYMOL_VIEW( PYMOL_VIEW )) } > > > > For more extensive information, read the first section of the file. If > > things are still unclear, feel free to contact me. And if you find > > that you've managed to do really cool stuff with it, please let me > > know :) > > > > > > Hope it helps, > > > > Tsjerk > > > > On Wed, Feb 17, 2010 at 5:07 PM, Gabriela Schlau-Cohen > > > > wrote: > >> Hi all, > >> > >> I am trying to load a pymol graphic into povray and then add on > >> geometric > >> objects.? I exported and loaded the molecular model from pymol > >> successfully > >> using the make_pov.py script from the wiki. ?I can then copy and > >> paste that > >> file into povray to generate the molecules through povray. ?Then, > >> when I > >> save the object in pymol to get the molecular coordinates, the > >> coordinates > >> are in a different system. > >> Can someone tell me how to get the molecular coordinates and a > >> povray file > >> in the same coordinate system? > >> Thanks, > >> Gabriela > >> > >> Hotmail: Trusted email with powerful SPAM protection. Sign up now. > >> > >>-- Download Intel? Parallel Studio Eval > >> Try the new software tools for yourself. Speed compiling, find bugs > >> proactively, and fine-tune applications for parallel performance. > >> See why Intel Parallel Studio got high marks during beta. > >> http://p.sf.net/sfu/intel-sw-dev > >> ___ > >> 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 > > > > -- > > Tsjerk A. Wassenaar, Ph.D. > > > > Computational Chemist > > Medicinal Chemist > > Neuropharmacologist > > -- next part -- > > A non-text attachment was scru
Re: [PyMOL] PyMOL-users Digest, Vol 45, Issue 10
Dear all, Sorry I fixed the prepare_ligand4.py problem. However, when I try to do the autodock in the plugin, the plugin cannot recognize the receptor so there is no choice available in the receptor in the docking page. If I click autogrid or autodock, the program shows no response. Is there any setting I could check and fix it? Thank you very much Sing On Feb 19, 2010, at 9:33 AM, pymol-users-requ...@lists.sourceforge.net wrote: > Send PyMOL-users mailing list submissions to >pymol-users@lists.sourceforge.net > > To subscribe or unsubscribe via the World Wide Web, visit >https://lists.sourceforge.net/lists/listinfo/pymol-users > or, via email, send a message with subject or body 'help' to >pymol-users-requ...@lists.sourceforge.net > > You can reach the person managing the list at >pymol-users-ow...@lists.sourceforge.net > > When replying, please edit your Subject line so it is more specific > than "Re: Contents of PyMOL-users digest..." > > > Today's Topics: > > 1. Re: coordinate systems of pymol and povray (Tsjerk Wassenaar) > 2. FreeMOL (Jason Vertrees) > 3. Re: PyMOL-users Digest, Vol 45, Issue 9 (Kin Sing Stephen Lee) > 4. Save movie not working (Kent Rossman) > > > -- > > Message: 1 > Date: Thu, 18 Feb 2010 21:42:39 +0100 > From: Tsjerk Wassenaar > Subject: Re: [PyMOL] coordinate systems of pymol and povray > To: gabriela.schlau-co...@alumni.brown.edu, pymol-users > > Message-ID: ><8ff898151002181242o50721274q14324f2a14209...@mail.gmail.com> > Content-Type: text/plain; charset="iso-8859-1" > > Hi Gabriela, > > If you only want to get the molecule back in view and rotate/translate > it to your liking, you can use commands like: > > #declare Protein = union { #include "protein.inc" } > #declare Center = (min_extent(Protein)+max_extent(Protein))/2; > object { Protein translate -Center } > > If you want to preserve the view you had in Pymol, you'll need > something more. For this purpose I wrote a set of POV-Ray macros, > which are attached. For this to work, you have to save the view from > get_view(). If you used the (better ;)) second version of make_pov > from the wiki, the view is already saved in the pov-ray file. Place > the macro file somewhere where POV-Ray can find it, and uncomment the > section in the .pov file starting with "Uncomment the following > lines" :) Now, if you want to add objects to your scene that you have > defined based on the coordinates in the pdb file, you can use > something like: > > // This draws a sphere of radius 1 at the origin of your .pdb > coordinate system > sphere { 0, 1 SET_PYMOL_VIEW( PYMOL_VIEW )) } > > For more extensive information, read the first section of the file. If > things are still unclear, feel free to contact me. And if you find > that you've managed to do really cool stuff with it, please let me > know :) > > > Hope it helps, > > Tsjerk > > On Wed, Feb 17, 2010 at 5:07 PM, Gabriela Schlau-Cohen > wrote: >> Hi all, >> >> I am trying to load a pymol graphic into povray and then add on >> geometric >> objects.? I exported and loaded the molecular model from pymol >> successfully >> using the make_pov.py script from the wiki. ?I can then copy and >> paste that >> file into povray to generate the molecules through povray. ?Then, >> when I >> save the object in pymol to get the molecular coordinates, the >> coordinates >> are in a different system. >> Can someone tell me how to get the molecular coordinates and a >> povray file >> in the same coordinate system? >> Thanks, >> Gabriela >> >> Hotmail: Trusted email with powerful SPAM protection. Sign up now. >> -- >> Download Intel? Parallel Studio Eval >> Try the new software tools for yourself. Speed compiling, find bugs >> proactively, and fine-tune applications for parallel performance. >> See why Intel Parallel Studio got high marks during beta. >> http://p.sf.net/sfu/intel-sw-dev >> ___ >> 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 >> > > > > -- > Tsjerk A. Wassenaar, Ph.D. > > Computational Chemist > Medicinal Chemist > Neuropharmacologist > -- next part -- > A non-text attachment was scrubbed... > Name: pymolmacro.inc.gz > Type: application/x-gzip > Size: 2390 bytes > Desc: not available > > -- > > Message: 2 > Date: Thu, 18 Feb 2010 16:36:40 -0500 > From: Jason Vertrees > Subject: [PyMOL] FreeMOL > To: pymol-users@lists.sourceforge.net > Message-ID: ><79558d781002181336x4216e157w7181f92f24cbd...@mail.gmail.com> > Content-Type: text/plain; charset=ISO-8859-1 > > PyMOL
[PyMOL] Save movie not working
Hi Delano, When I try to save an MPEG from the save movie menu, pymol works on writing out the movie, then i get an error that says mpeg_encode.exe has encounteres a problem and has to close. A file is written with 0 bytes. There was also an error that mpeg_encode was being used by another file/program...I think. Can you help? Thanks, kr -- Kent Rossman, Ph.D. Research Assistant Professor Department of Pharmacology Lineberger Comprehensive Cancer Center UNC-Chapel Hill, CB 7295 Chapel Hill, NC 27599 Tel: 919-962-1057 Fax: 919-966-0162 -- Download Intel® Parallel Studio Eval Try the new software tools for yourself. Speed compiling, find bugs proactively, and fine-tune applications for parallel performance. See why Intel Parallel Studio got high marks during beta. http://p.sf.net/sfu/intel-sw-dev ___ 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
Re: [PyMOL] PyMOL-users Digest, Vol 45, Issue 9
Thank you Daniel, I finally found the Autodock tool path in Mac however, i got another error message: "ImportError: No module named MolKit" Is there any solution for this in Mac? Thank you very much Sing On Feb 18, 2010, at 10:56 AM, pymol-users- requ...@lists.sourceforge.net wrote: > Send PyMOL-users mailing list submissions to > pymol-users@lists.sourceforge.net > > To subscribe or unsubscribe via the World Wide Web, visit > https://lists.sourceforge.net/lists/listinfo/pymol-users > or, via email, send a message with subject or body 'help' to > pymol-users-requ...@lists.sourceforge.net > > You can reach the person managing the list at > pymol-users-ow...@lists.sourceforge.net > > When replying, please edit your Subject line so it is more specific > than "Re: Contents of PyMOL-users digest..." > > > Today's Topics: > > 1. Autodock plugin (Kin Sing Stephen Lee) > 2. Re: Autodock plugin (Daniel Seeliger) > 3. Update & Submitting Bugs (Jason Vertrees) > 4. Re: Update & Submitting Bugs (Christoph Gohlke) > 5. Re: Update & Submitting Bugs (Jason Vertrees) > 6. Re: Update & Submitting Bugs (Christoph Gohlke) > 7. Regarding the Control panel in pymol (phani ghanakota) > 8. Re: Regarding the Control panel in pymol (Jason Vertrees) > 9. coordinate systems of pymol and povray (Gabriela Schlau-Cohen) > > > -- > > Message: 1 > Date: Tue, 16 Feb 2010 11:06:40 -0800 > From: Kin Sing Stephen Lee > Subject: [PyMOL] Autodock plugin > To: "pymol-users@lists.sourceforge.net" > > Message-ID: <333eebd7-7c78-48d5-90ae-ff9907837...@msu.edu> > Content-Type: text/plain; charset=US-ASCII; format=flowed; delsp=yes > > Dear all, > > This is the first time for me to use the autodock plugin and I have > some simple questions. I'm using Macbook Pro (OS X v 10.5 - > leopard). Autodock and autodock tools run fine in the X11 terminal. > In the autodock plugin, I need to put in the autodock tool program > path,so I put in the path where I installed the autodock tool (under > applications folder). When I tried to prepare my receptor and ligand > file, the plugin cannot find the autodock tools (prepare_receptor4.py > as well as prepare_ligand4.py) so I am wondering where I can find the > autodock tools program path or is it possible to use the plugin in > mac? > > Thank you very much > > Sing > > > > > -- > > Message: 2 > Date: Tue, 16 Feb 2010 20:26:00 +0100 > From: Daniel Seeliger > Subject: Re: [PyMOL] Autodock plugin > To: pymol-users@lists.sourceforge.net > Message-ID: <201002162026.00620.dsee...@gwdg.de> > Content-Type: Text/Plain; charset="iso-8859-1" > > Hi Sing, > > take a look into > ~/.ADplugin/pymol_autodock_plugin.conf > and set the path to the autodocktools scripts correctly. Then the > plugin > should find them. > > Cheers, > Daniel > > On Tuesday 16 February 2010 08:06:40 pm Kin Sing Stephen Lee wrote: >> Dear all, >> >> This is the first time for me to use the autodock plugin and I have >> some simple questions. I'm using Macbook Pro (OS X v 10.5 - >> leopard). Autodock and autodock tools run fine in the X11 terminal. >> In the autodock plugin, I need to put in the autodock tool program >> path,so I put in the path where I installed the autodock tool (under >> applications folder). When I tried to prepare my receptor and ligand >> file, the plugin cannot find the autodock tools >> (prepare_receptor4.py >> as well as prepare_ligand4.py) so I am wondering where I can find the >> autodock tools program path or is it possible to use the plugin in >> mac? >> >> Thank you very much >> >> Sing >> >> >> --- >> --- SOLARIS 10 is the OS for Data Centers - provides features such as >> DTrace, Predictive Self Healing and Award Winning ZFS. Get Solaris >> 10 NOW >> http://p.sf.net/sfu/solaris-dev2dev >> ___ >> 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 >> > > -- > Dr. Daniel Seeliger > Computational Biomolecular Dynamics Group > Max-Planck-Institute for Biophysical Chemistry > Tel. +49 (0) 551-201-2310 > http://wwwuser.gwdg.de/~dseelig > > > > -- > > Message: 3 > Date: Wed, 17 Feb 2010 14:35:13 -0500 > From: Jason Vertrees > Subject: [PyMOL] Update & Submitting Bugs > To: pymol-users@lists.sourceforge.net > Message-ID: > <79558d781002171135l2f74c6cax60c357bc8e4b...@mail.gmail.com> > Content-Type: text/plain; charset=ISO-8859-1 > > PyMOLers, > > * In order to keep all bugs in one place please email your bugs to > h...@schrodinger.com instead of using the SourceForge tracker. > Schrodinger has a very nice bug tracker that we use; and, in the end > it's jus