is it possible you're calculating the rmsd for a group that involves more
than 1 molecule? if yes, loko in the archives and the manual for the image
command.
On Thu, Jun 28, 2012 at 3:22 PM, Wilson, Katie <ka.wilson.uleth.ca> wrote:
> Hello,
> When I calculate the rmsd value with ptraj on AMBER 11 (rms first out rms
> .CA,C,N) the value jumps from 2 to 25 and then 25 to 500. What would cause
> these jumps to occur and how do I fix the rmsd calculation so these jumps
> do not occur?
> Thanks,
> Katie
>
>
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Received on Thu Jun 28 2012 - 12:30:03 PDT
