You could also try smoothing the trajectory using a visualization program.
For example, I know this can be accomplished using VMD.
Good luck!
-Bill
On Wed, Apr 14, 2010 at 10:23 PM, Ganesh Krishnan <hereisganesh.yahoo.com>wrote:
> I want to smooth a trajectory. I am using the ptraj runningaverage command
> for this.
>
> I find that smoothing all the residues results in unwanted geometric
> distortions in a few residues. So I am looking at smoothing selected
> residues. How can I accomplish this?
>
> Thanks
> Ganesh Krishnan
> Materials Science & Engineering
> North Carolina State University
>
>
>
>
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Received on Thu Apr 15 2010 - 04:30:04 PDT
