[gmx-users] Automated RMSD Calculations

[Justin A. Lemkul]

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?

This can easily be scripted:

http://www.gromacs.org/Documentation/How-tos/Making_Commands_Non-Interactive

-Justin

> 
> Thanks in advance,
> Nancy
> 
> 

-- 
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Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
MILES-IGERT Trainee
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin

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