On Mon, Apr 07, 2014, Neha Gandhi wrote:
>
> I might be ignorant about NMR observables. Can you please guide me if there
> is a way to calculate (1/r^6)¨(-1/6), which is the NMR averaged distance
> from the trajectory? My MD runs are in presence of explicit solvent without
> any restraints.
I think you need to use the "distance" command in cpptraj, then post-process
this with your own script to get the average you want. This might eventually
become an option for the "type noe" option for "distance", but that is not
there now.
...dac
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Received on Mon Apr 07 2014 - 05:00:03 PDT
