[Chimera-users] Automated RMSD Calculations
meng at cgl.ucsf.edu
Fri Mar 25 15:54:58 PDT 2011
This email list is mainly intended for Chimera questions.
In Chimera, you could take a look at the commands "match" (which will superimpose to get least-square-fit RMSD) and "rmsd" (which will simply use the input coordinates):
However, you would have to take care of the "automation" part by writing a script containing the appropriate commands. I hope this helps,
Elaine C. Meng, Ph.D.
UCSF Computer Graphics Lab (Chimera team) and Babbitt Lab
Department of Pharmaceutical Chemistry
University of California, San Francisco
On Mar 25, 2011, at 3:11 PM, Nancy wrote:
> Hi All,
> I would like to calculate RMSDs of a large number of small molecule conformations against a reference conformation, is there a simple software program or method that can be used to perform such calculations?
> Thanks in advance,
More information about the Chimera-users