How occupancy relates to force in SMD

Date: Mon Nov 02 2015 - 10:41:11 CST


        I have read NAMD tutorial step by step. In SMD section, it uses occupancy
value to impose force to one atom when dealing with constant force
pulling. The tutorial claims when we set occupancy of one atom to 11.54
kcal/mol/A˚, we are applying 800 pN to that atom.

        I want to know how these two values are related to each other?

        Is there any relation to Boltzmann’s constant?



        Vahid Danesh

        PhD candidate at Sharif University of Technology

        School of Mechanical Engineering

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