[Chimera-users] incorporate chimera commands into a shell script

shyamala shyamala at u.washington.edu
Tue Oct 7 10:05:46 PDT 2008


I am fairly new to Chimera. I am trying to calculate the RMSD of the heavy atoms 
across two different ligand (small molecule) coordinate files. I don't need a least square fit performed, hence using rmsd as opposed to match.

I have to do this comparison for around 200 docked conformations against the native ligand conformation, hence I am thinking shell script that can call chimera to execute this command is the way to go.

I am not sure how to first select the two small molecules and then use the rmsd command when I start chimera in nogui mode. Any help, examples, pointers will be very much appreciated.

Thanks a lot,


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