Automatic generating method for force field parameter of molecular mechanics

A molecular mechanics, molecular force field technology, applied in informatics, computational theoretical chemistry, electrical digital data processing, etc., can solve problems such as difficulty in meeting the needs of applications, lack of force field molecular simulation technology, and time-consuming researchers

Inactive Publication Date: 2008-02-27
YIANG COMPUTATIONAL CHEM SOFTWARE SHANGHAICO
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Problems solved by technology

[0006] The process of deriving the force field requires a high degree of skill and often consumes a large amount of time for the researcher
It is difficult to meet the needs of the application
Therefore, the lack of a complete and accurate force field has become an urgent need to solve the bottleneck problem restricting the wide application of molecular simulation technology, and the development of a method that can quickly, accurately and automatically derive the molecular force field, replacing tedious human labor, has become a molecular The Objective and Urgent Requirements of Simulation Development

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  • Automatic generating method for force field parameter of molecular mechanics
  • Automatic generating method for force field parameter of molecular mechanics
  • Automatic generating method for force field parameter of molecular mechanics

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Embodiment Construction

[0051] The present invention will be described in further detail below in conjunction with the accompanying drawings.

[0052] The technical terms involved in the present invention and the accompanying drawings are explained as follows:

[0053] "Model" - refers to a molecular system that contains various numbers of atoms, molecules and molecular clusters.

[0054] "Baseline data"--including energy, first-order derivatives and second-order derivatives of energy in Cartesian coordinates and other benchmark data, these data are calculated. For example, it may be data obtained by quantum mechanical calculation methods.

[0055] "Molecular force field" - refers to the use of a set of mathematical formulas to describe the interaction potential function between molecules and molecules, molecules and atoms, and atoms and atoms. Molecular force fields give the total energy of the model, the derivative of the energy as a function of atomic coordinates. The function contains adjustab...

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Abstract

The invention relates to the automatic generating method of the molecular mechanic field's parameter, including the method to generate automatically the parameter of the molecular mechanic that is required in molecular simulation, and it can be used for basic research such as the materials science, life sciences, medication science, and chemical industry and so on. The main content of the invention are: searching the only molecular-model collection which can be used for generating the molecular field's parameter for the goal molecular; carrying quantum-mechanical calculation on the molecular-model collection to get the reference data that can be used for fitting the molecular mechanics field; fitting automatically a lot of nonlinear data; verifying automatically the fitting results; storing and managing the data and fitting results referred above with database. The invention can solve the bottle-neck problem that lacking perfect and precise force-field in the use of the molecular simulation technique abroad at present. The invention provides a new systematic method which can deduce molecular force field quickly, exactly and automatically.

Description

technical field [0001] The invention relates to a molecular simulation method in computational chemistry, including a method for automatically generating molecular mechanics force field parameters necessary for molecular simulation, and can be applied to basic research in material science, life science, pharmaceutical science, chemical engineering and the like. Background technique [0002] With the rapid development of modern computer hardware and software technology, molecular simulation has become an indispensable research method, playing an increasingly important role in material science, life science, pharmaceutical science and chemical engineering. The basis of molecular simulation is the potential function that can accurately describe the interaction between atoms, which is commonly referred to as the molecular mechanics force field. Currently, incomplete molecular mechanics force fields often hinder the industrial application of molecular simulation methods. Althoug...

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Application Information

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Patent Type & Authority Applications(China)
IPC IPC(8): G06F17/50
CPCG16C10/00
Inventor 孙淮
Owner YIANG COMPUTATIONAL CHEM SOFTWARE SHANGHAICO
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