[gmx-users] WHAM with multiple force constants

jkhao at ifr88.cnrs-mrs.fr jkhao at ifr88.cnrs-mrs.fr
Thu Feb 10 15:08:27 CET 2011


I'm running an Umbrella Sampling analysis, with 1A steps in the  
reaction coordinate (distance) to estimate a PMF. However, owing to  
(high?) energetic barriers between my two proteins, some coordinates  
are not sampled. I intend to run simulations with stronger force  
constants to prevent my protein from fleeing to the nearest energetic  

So my question is : does  using different force constants to restrain  
the distance between my two proteins influences the PMF estimated by  
g_wham ?

 From what I understood, it doesn't seems so, as long as the  
distributions are well overlapped. But since I intend to invest a  
considerable amount of CPU time, a confirmation would be really  
apreciated !



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