Re: [PyMOL] creating a virus capsid using supercell.py

2015-04-17 Thread Ezra Peisach
The full biological unit should be available in biological assembly file. Have you tried using the fetch command? i.e.: fetch 1avd, type=pdb1 set all_states, on The first retrieves BA #1, the all_states shows the models. If there is something wrong with the assembly file - then by all means c

Re: [PyMOL] pdb edition

2016-01-19 Thread Ezra Peisach
CONECT records are not used for peptide bonds for standard amino acid and nucleic acid links. These are assumed. In addition, for these standard chemical component, CONECT records are not used to internal bonds - they are "known." Non standard amino/nucleic acids used CONECT records for all atoms

Re: [PyMOL] PyMOL split_states error on [PDB: 1hho]

2016-02-22 Thread Ezra Peisach
1hho does have a non-standard crystal frame. (see remark 285) If you load the assembly PDB file in rasmol - it displays properly. Pymol is having the issue. However, if you fetch the cif file in pymol, and ask it to display the assembly - it does the right thing. set assembly, 1 fetch 1hho Ezr

Re: [PyMOL] Support for Python 1.5.2?

2002-01-11 Thread ezra peisach
As long as you update the external source package (and all dependencies) to python 2, I have no objection. I feel that pymol is a moving target and if you need the latest and greatest tools, use them. My only concern is performance. If moving to python 2 has a performance hit, then I would be conce

Re: [PyMOL] PDB Format not correct for use in CHARMM

2016-11-28 Thread Ezra Peisach
PDB format dictates that TER records are present at the end of a polymer chain. Chain breaks or non-sequential numbering do not introduce TER records. A TER record is required between the polymer and non-polymer chain - even with same chain ID. TER records should not be between non-polymers...

Re: [PyMOL] Problem with PDB file export

2020-01-21 Thread Ezra Peisach
The dots and question marks are appropriate. You did not export a PDB file, but instead an mmCIF/PDBx file. For an explanation of what the fields mean, you can look at http://mmcif.wwpdb.org/docs/tutorials/content/atomic-description.html On 1/21/20 9:46 PM, Ofir Shein Lumbroso wrote: Hi all