AMBER Archive (2007)

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

From: David A. Case (case_at_scripps.edu)
Date: Mon Apr 09 2007 - 12:27:59 CDT

On Sun, Apr 08, 2007, anna.schrey_at_gmx.de wrote:
>
> I would like to compute correlation times for the CA-HA vectors to compare
> them to NMR residual dipolar coupling experiments.

This is confusing: dipolar coupling measurements do not correspond to any time
correlation functions. If you want to compare calculated and experimental
RDC's, enter the data as RDC constraints in the NMR section. You can use a
zero force constant if you just want to compare results with experiment, and
not to do any refinement.

....hope this helps...dac

-----------------------------------------------------------------------
The AMBER Mail Reflector
To post, send mail to amber_at_scripps.edu
To unsubscribe, send "unsubscribe amber" to majordomo_at_scripps.edu