AMBER Archive (2003)

Subject: Re: AMBER: Protein Rotation

From: Bill Ross (ross_at_cgl.ucsf.edu)
Date: Tue Nov 11 2003 - 10:06:33 CST


> ... used carnal to determine RMS
> for each residue, but my protein is rotating during the MD, so I have a great
> discrepancy in the values. Is there a way that I could remove the effect of
> the rotation when doing the calculation?

Use FIT with your RMS statement.

Bill Ross

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