Adjoint design sensitivity analysis of constant temperature molecular dynamics
Source abstract
Abstract
In this research, we proposed an efficient design sensitivity analysis (DSA) method for constant temperature molecular dynamics (MD). A Nose–Hoover thermostat is utilized to represent the possible state of a system that is in thermal equilibrium using a heat bath to maintain temperature constant. The design sensitivity of general performance measures is derived using an adjoint variable method. Since the adjoint system is path-dependent and derived in the form of a terminal value problem, the path of original MD analysis should be kept to be used with in the adjoint sensitivity computation. The time reversibility of the MD system with Nose–Hoover thermostat is investigated. The accuracy and efficiency of the developed adjoint DSA method are verified through demonstrative numerical examples.
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Research context
OpenAlex topics: Probabilistic and Robust Engineering Design · Advanced Chemical Physics Studies · Veterinary medicine and infectious diseases
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