[AMBER] Number of inter-conversions between minima on a FEL

From: Chetna Tyagi <cheta231.gmail.com>
Date: Wed, 3 Oct 2018 13:59:35 +0200

Dear Amber users,

How can we calculate the number of inter-conversions i.e. transitions
between individual energy minima obtained on a free energy landscape of PCA.

Is there a way to calculate that using cpptraj? I carried out dihedral PCA
using cpptraj.

I had it confused with the percentage of occurrence of each representative
structure during the simulation.
Any advice is appreciated..Thank you. 
-- 
Best wishes
Chetna
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Received on Wed Oct 03 2018 - 05:30:06 PDT
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