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Hi! I am trying to pull up two molecules in chimera and link them by forming a covalent bond between a N and C atom. I am selecting only the N of one molecule and the C of the other. When I go to command line and use the bond sel command I get the following error message. Type error: Cannot form covalent bond joining two molecules. Does anyone know how to get around this. Thanks, David C.
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Hi David, Currently you cannot form a bond between two different models, i.e. structures opened from two different files (or separated with MODEL/ ENDMDL records in a single file). You need to first put the coordinates for both structures in the same PDB file, without MODEL/ ENDMDL records. There may be an issue of duplicate residue numbers; if so, you'd need to renumber to avoid the problem. For example, if one structure has residues 1-10 and another has residues 1-50, the coordinates should be concatenated into one file and renumbered so that no two residues have the same number (1-60 is one possibility; 1-10, 100-150 is another). Hope this helps, Elaine ----- Elaine C. Meng, Ph.D. meng@cgl.ucsf.edu UCSF Computer Graphics Lab and Babbitt Lab Department of Pharmaceutical Chemistry University of California, San Francisco http://www.cgl.ucsf.edu/home/meng/index.html On Oct 25, 2005, at 12:31 AM, David Chenoweth wrote:
Hi!
I am trying to pull up two molecules in chimera and link them by forming a covalent bond between a N and C atom. I am selecting only the N of one molecule and the C of the other. When I go to command line and use the bond sel command I get the following error message.
Type error: Cannot form covalent bond joining two molecules.
Does anyone know how to get around this.
Thanks, David C.
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Hi David, Chimera's definition of molecule models is that there are no covalent bonds between them, which is why you get the error message. I've created a short Python script (attached) which will take any selected molecule models and create a new model consisting of the union of the selected models. You will be able to make your bond in this new model. The script doesn't try to do anything smart about reconciling residue names/numbers or chain IDs. You might have to edit one of the source files for your models beforehand if this is problematic. You can run the script with "open dupMol.py" in the command line or by using "File...Open" with file type set to Python or one of the "all" types. The new model will completely overlap with the selected models, so you will have to hide/close/move the selected models to easily work with the new model. --Eric Eric Pettersen UCSF Computer Graphics Lab pett@cgl.ucsf.edu On Oct 25, 2005, at 12:31 AM, David Chenoweth wrote:
Hi!
I am trying to pull up two molecules in chimera and link them by forming a covalent bond between a N and C atom. I am selecting only the N of one molecule and the C of the other. When I go to command line and use the bond sel command I get the following error message.
Type error: Cannot form covalent bond joining two molecules.
Does anyone know how to get around this.
Thanks, David C.
participants (3)
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David Chenoweth
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Elaine Meng
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Eric Pettersen