While doing Adaptive Biasing Force calculations in NAMD we need to provide the keyword "fullSamples" the default value of which is 200. What is the significance of this keyword? How do I provide the keyword according to the needs of my system?
Abdallah Sayyed-Ahmad
It is the number of phase space points needed to adequately estimate the average biasing force. Obviously the more points you can use the better, but due to limited time and computational resources one has to find "what is good enough number of points" This can be done by starting with the default number and then incrementally increase it until a reasonable estimate of the average biasing force is obtained.
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