Single GPU copy exchange free energy calculation method and system

• Main Author: JIA XIANGYU
• Format: Patent
• Language: Chinese; English
• Published: 09.05.2023
• Subjects: CALCULATING; COMPUTING; COUNTING; IMAGE DATA PROCESSING OR GENERATION, IN GENERAL; INFORMATION AND COMMUNICATION TECHNOLOGY [ICT] SPECIALLY ADAPTEDFOR SPECIFIC APPLICATION FIELDS; PHYSICS

The invention discloses a single GPU replica exchange free energy calculation method. The method comprises the steps that S1, replica exchange MD is simulated and decomposed into two-dimensional Gibbs sampling, wherein the variable of one dimension is defined as x; the other dimension is free energy f corresponding to each window; defining joint probability representation replica exchange MD simulation; s2, defining conditional probabilities of a specific window j and a conformation xm based on the joint probability, and realizing through Monte Carlo or molecular dynamics simulation; s3, defining conditional probabilities of a specific conformation xm and a window j based on the joint probability; and S4, calculating single GPU copy exchange free energy based on the specific window j, the conditional probability of the conformation xm, the specific conformation xm, the conditional probability of the window j and a stochastic approximation strategy. The invention further discloses a corresponding system and ap