From: Souvik Sinha (souvik.sinha893_at_gmail.com)
Date: Tue May 10 2016 - 08:57:52 CDT
Hi,
I am trying to get the energy landscape along a specific reaction
coordinate(RC) for my system using COLVAR assisted ABF protocol. Each of
the stratified windows along the RC is sufficiently sampled (20ns) as I
have checked the convergence of the final PMF plot. As there was an unusual
steep rise in the plot, I have decided to repeat the calculation for a
check. But, after the second run for the same no of steps, the calculated
PMF is something different from the previous run. Convergence is still
there, though the minima & maxima have been clearly shifted. I didn't
expect different nature of energy landscapes from independent runs. Can
anyone help me with a possible explanation?
-- Souvik Sinha Research Fellow Bioinformatics Centre (SGD LAB) Bose Institute Contact: 033 25693275
This archive was generated by hypermail 2.1.6 : Tue Dec 27 2016 - 23:22:07 CST