Dear Amber Users:
I've done some SMD simulations with different starting coordinates
taken from equilibrium simulations. The output dist_vs_t files contain the
work of pulling from the initial distance to the final distance. I didn't
use umbrella sampling and WHAM. Once the work is computed, how can I
average it using Jarzynski’s equality to get the final estimate of the free
energy difference?
Hope this helps,
Cuiyl
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Tue Jan 29 2013 - 01:00:03 PST
