On Sun, Mar 08, 2015, zahra khatti wrote:
> I need plot of binding free energy as a function of
> time.How can I obtain it with mmpbsa.py?
Binding free energy is not a time-dependent quantity. If you want to check
the convergence of your simulations, you could run mmpbsa several times, with
different amounts of your total trajectory. It is advisable to "reverse"
the trajectory, that is, to use increasingly large segments at the end of your
simulation.
...good luck...dac
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Sun Mar 08 2015 - 11:00:05 PDT
