From: karthik kumar (karthik3327_at_gmail.com)
Date: Thu Apr 04 2013 - 10:53:58 CDT
Hi NAMD users,
I'm very much new to ABF method. I would like to know few things.
*case I* : fullsamples 100
width 0.1 A
reaction coordinate length 10 A
so there will be 100 bins approx and it will take roughly
100*100 timesteps to scan the full reaction coordinate..
At this point , PMF will no be converged. For the convergence of PMF we
will be extending the trajectory
After some timesteps , say 100 million time steps PMF has converged
*case II* : fullsamples is 1 million timesteps
width 0.1 A
Approximately after 100 miliion timesteps , full reaction coordinate is
reached..
Can I expect to get converged PMF similar to PMF obtained from case I
comparing case I and case II.. which has advantage and why??
Thanks,
Karteek Kumar
This archive was generated by hypermail 2.1.6 : Tue Dec 31 2013 - 23:23:07 CST