MOLECULAR FORCE FIELD MULTI-OBJECTIVE FITTING ALGORITHM DATABASE SYSTEM AND WORKFLOW METHOD

A molecular force field multi-objective fitting algorithm database system and a workflow method, comprising: a FFOptIterator module, used for input/output and force field parameter training iterations; an EnergyCalculator module, used for MM energy and energy differential calculation to calculate re...

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Bibliographische Detailangaben
Hauptverfasser:	PENG, Chunwang, YANG, Mingjun, WU, Chunan, MA, Jian, LAI, Lipeng, LIN, Hongrui, WEN, Shuhao
Format:	Patent
Sprache:	chi ; eng ; fre
Schlagworte:	INFORMATION AND COMMUNICATION TECHNOLOGY [ICT] SPECIALLY ADAPTEDFOR SPECIFIC APPLICATION FIELDS PHYSICS
Online-Zugang:	Volltext bestellen
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Beschreibung
Zusammenfassung:	A molecular force field multi-objective fitting algorithm database system and a workflow method, comprising: a FFOptIterator module, used for input/output and force field parameter training iterations; an EnergyCalculator module, used for MM energy and energy differential calculation to calculate required values for each iteration in an optimization algorithm; and a PropertyEstimator module, used for thermodynamic property calculation based on MD simulation, wherein when initializing FFOptIterator and EnergyCalculator objects, a user specifies, by means of passing parameters, training force field parameters, adjustable parameter ranges, algorithm flow parameters, and MD simulation parameters. L'invention concerne un système de base de données d'algorithme d'ajustement multi-objectif à champ de force moléculaire et un procédé de flux de travail, comprenant : un module FFOptIterator, utilisé pour des itérations d'apprentissage de paramètres de champ de force et d'entrée/sortie ; un module EnergyCalculator, util