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

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??


Karteek Kumar

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