Method and expert system of molecular mechanics force fields for computer simulation of molecular systems
AssigneeHuai Sun
InventorHuai Sun
Life of this patent
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Abstract
A method and system of generating molecular mechanics force fields for computer simulation of molecular systems, including a graphic user interface 101, extensible database 108 containing parameterized force fields, data and molecular models, interfaces to quantum mechanics 102 and molecular mechanics 107 calculations, and a computational engine 105. A force field attributes assigner 205 assigns force field type, functional forms and atom types. A parameter estimator 206 makes initial force field parameters based on the database and a set of mathematical formulas. A fit engine 207 fits complex potential energy surfaces efficiently.
Claims15
A method for developing molecular mechanics force field parameters for computer simulations of molecular systems, which include molecules, clusters of molecules and clusters of atoms, comprising of the following steps:
- a) creating or importing molecular models that represent said molecular systems to be parameterized;
- b) searching a database for matches between said molecular models and stored molecular models and retrieving stored parameters if complete matches are found;
- c) preparing input data for quantum mechanics ab initio calculations for said molecular models;
- d) importing calculated data of said quantum mechanics ab initio calculations for said molecular models;
- e) selecting force field type and functional forms, and assigning atom types to said molecular models;
- f) estimating initial force field parameters for said molecular models based on said database or a set of mathematical formulas for said molecular models;
- g) optimizing said initial force field parameters to fit said input data of quantum mechanics ab initio calculations;
- h) validating the optimized force field parameters;
- and
- i) exporting said optimized force field parameters in required formats to external molecular mechanics simulation packages and saving the molecular models, input data and optimize force field parameters to said database.
A computer-implemented system for developing molecular mechanics force field parameters for computer simulations of molecular systems, comprising:
- a) means of creating or importing molecular models that represent said molecular systems to be parameterized;
- b) means of searching a database for matches between said molecular models and stored molecular models and retrieving stored parameters if complete matches are found;
- c) means of preparing input data for quantum mechanics ab initio calculations for said molecular models;
- d) means of importing calculated data of said quantum mechanics ab initio calculations for said molecular models;
- e) means of selecting force field type and functional forms, and assigning atom types to said molecular models;
- f) means of estimating initial force field parameters for said molecular models based on said database or a set of mathematical formulas for said molecular models;
- g) means of optimizing said initial force field parameters to fit said input data of quantum mechanics ab initio calculations;
- h) means of validating the optimized force field parameters;
- and
- i) means of exporting said optimized force field parameters in required formats to external molecular mechanics simulation packages and saving the molecular models, input data and optimize force field parameters to said database.
Dependencies are inferred from the claim text.