Hi Wei-Bing, thank you for the example files. I added support for CHGCAR, POSCAR and OUTCAR. In theory there is also XDATCAR support, but that didn't work for me. The changes are available as of SVN rev 4118.
Cheers, Thomas On 24 Apr 2015, at 10:05, Wei-Bing Zhang <weibingzhang...@gmail.com> wrote: > Dear Thomas > > Thanks very much for your prompt reply and kindness. I am using VASP > to do some DFT calculation and want to use pymol to visualize the > geometry structure (i.e. POSCAR/CONTCAR file) and charge density > (CHGCAR). The corresponding VASP plugins for VMD has been developed > and integrated in official VMD. The VASP geometry is always periodic. > The related files of a simple example (a relax CO molecule,the main > output file : POSCAR/CONTCAR, CHGCAR/CHG) are enclosed. The > corresponding help file can be also found at > http://cms.mpi.univie.ac.at/vasp/vasp/POSCAR_file.html;http://cms.mpi.univie.ac.at/vasp/vasp/CHGCAR_file.html > > Thanks very much for your help again. > > Best wishes > > On 24/04/2015, Thomas Holder <thomas.hol...@schrodinger.com> wrote: >> Hi Wei-Bing, >> >> support to load topology files with the vmd plugins was added in PyMOL 1.7.4 >> (previous versions only supported trajectories and maps). >> >> Unfortunately, every supported filetype has to be registered in PyMOL, right >> now only CMS files (Desmond topology) are registered to be passed to the vmd >> plugin loader. You could of course modify open-source PyMOL yourself to add >> a filetype, but you have to edit about 5 files! >> >> If you send me example input files (topology and trajectory) I can register >> their extensions and check it in to the SVN repo. >> >> Cheers, >> Thomas >> >> On 24 Apr 2015, at 06:13, Wei-Bing Zhang <weibingzhang...@gmail.com> wrote: >> >>> Dear all >>> >>> Recently, i plan to use the pymol as my main visualize tools. I have >>> complied the latest version successfully and the vmd plugin seems to >>> be complied as well at least the stage of build (i did not find these >>> during the install ). However, when i open the pymol and i find i >>> still can not load some format geometry such as vasp POSCAR which is >>> included in vmd pludins. Could you tell me how to enable and use the >>> vmd plugin in pymol. >>> >>> Best >>> >>> Wei-Bing > > -- > ---------------------------------------------------------------------- > Dr. Wei-Bing Zhang > > School of Physics and Electronic Sciences > Changsha University of Science and Technology, Changsha 410004, > People's Republic of China > Phone : +86 186 73108538 > E-mail: zhan...@csust.edu.cn, weibingzhang...@gmail.com > ---------------------------------------------------------------------- > <CHGCAR><POSCAR><XDATCAR><OUTCAR> -- Thomas Holder PyMOL Principal Developer Schrödinger, Inc. ------------------------------------------------------------------------------ One dashboard for servers and applications across Physical-Virtual-Cloud Widest out-of-the-box monitoring support with 50+ applications Performance metrics, stats and reports that give you Actionable Insights Deep dive visibility with transaction tracing using APM Insight. http://ad.doubleclick.net/ddm/clk/290420510;117567292;y _______________________________________________ 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
