Is there a way to open a crystal structure and realign the structure with an axis, then save the transformed coordinates? I want all atoms to remain in the same position with respect to each other...just not with respect to the crystallographically defined x, y, z. I have tried alter_state command with rebuild....but I only seem to be able to find commands that translate along the x, y, z. The rebuild does rewrite the coordinates, so that bit is working. I have tried rotating, but this only rotates around an already defined axis. I need to move the structure away from the predefined axis positions; the easiest way I could think would be to align with a current axis, but open to other ideas. For example, if there is a way to incorporate sine and cosine into the alter_state function...
Thanks in advance! Carly R. Reed Associate Professor and Advisement Coordinator SUNY Brockport Department of Chemistry and Biochemistry (585)395-5588 (office) (330)575-6754 (cell)
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