AMBER: ptraj:problems with time correlation calculation (comp. with NMR experiments)

From: <>
Date: Sun, 08 Apr 2007 14:21:38 +0200

Dear AMBER community,

after browsing the mailing archive, I learned that the analyse correlation command only works with two vectors specified.

But how to apply this to my problem?

I would like to compute correlation times for the CA-HA vectors to compare them to NMR residual dipolar coupling experiments.

For this I have

1.) either to calculate the cross correlations for the vectors with the first component of the inertia vector or
2.) to calculate auto correlations for those vectors in the fitted trajectory.


to 1.) It does not work, since both vectors have to be corr vectors
to 2.) In this case I would have to specify only one vector. What do I have to use for v2?

What would you recommend? Or is there even a completely different solution for my problem?

Best regards,


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Received on Wed Apr 11 2007 - 06:07:06 PDT
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