On Sat, Sep 10, 2011, clwg wrote:
> here is my ptraj input :
> trajin dna.mdcrd
> pucker res2 :3.C1' :3.C2' :3.C3' :3.C4' :3.O4' out phaseangle.dat
> But the computing result of pseudorotation angle is between -180
> degree and 180 degree. However, when i was reading the Altona et
> al. JACS(1972),94,8295 paper, I found that the range of pseudorotation
> angle is 0-360 degrees. So, i was comfused . I do not know how i can
> transform my result into the range of 0-360 degrees.
Add 360 to the negative pucker angles. (Note: you should have very few of
these.) [Dan,Tom: is this report correct? should the code be modified?]
...dac
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Received on Sat Sep 10 2011 - 07:00:02 PDT
