Liu et al., 1994 - Google Patents
Discontinuous molecular dynamics simulation of hydrogen-bonding systemsLiu et al., 1994
- Document ID
- 6063510366419556706
- Author
- Liu J
- Bowman T
- Elliott Jr J
- Publication year
- Publication venue
- Industrial & engineering chemistry research
External Links
Snippet
An efficient discontinuous molecular dynamics simulation algorithm is developed to simulate hydrogen-bonding systems. The efficiency of CPU time in the order of N log2 N is stressed by comparisons to several other methods and algorithms. To evaluate this algorithm, special …
- 238000000329 molecular dynamics simulation 0 title abstract description 4
Classifications
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- G—PHYSICS
- G06—COMPUTING; CALCULATING; COUNTING
- G06F—ELECTRICAL DIGITAL DATA PROCESSING
- G06F17/00—Digital computing or data processing equipment or methods, specially adapted for specific functions
- G06F17/30—Information retrieval; Database structures therefor; File system structures therefor
- G06F17/30861—Retrieval from the Internet, e.g. browsers
- G06F17/30873—Retrieval from the Internet, e.g. browsers by navigation, e.g. using categorized browsing, portals, synchronized browsing, visual networks of documents, virtual worlds or tours
-
- G—PHYSICS
- G06—COMPUTING; CALCULATING; COUNTING
- G06F—ELECTRICAL DIGITAL DATA PROCESSING
- G06F19/00—Digital computing or data processing equipment or methods, specially adapted for specific applications
- G06F19/70—Chemoinformatics, i.e. data processing methods or systems for the retrieval, analysis, visualisation, or storage of physicochemical or structural data of chemical compounds
- G06F19/701—Chemoinformatics, i.e. data processing methods or systems for the retrieval, analysis, visualisation, or storage of physicochemical or structural data of chemical compounds for molecular modelling, e.g. calculation and theoretical details of quantum mechanics, molecular mechanics, molecular dynamics, Monte Carlo methods, conformational analysis or the like
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- G—PHYSICS
- G06—COMPUTING; CALCULATING; COUNTING
- G06F—ELECTRICAL DIGITAL DATA PROCESSING
- G06F19/00—Digital computing or data processing equipment or methods, specially adapted for specific applications
- G06F19/70—Chemoinformatics, i.e. data processing methods or systems for the retrieval, analysis, visualisation, or storage of physicochemical or structural data of chemical compounds
- G06F19/708—Chemoinformatics, i.e. data processing methods or systems for the retrieval, analysis, visualisation, or storage of physicochemical or structural data of chemical compounds for data visualisation, e.g. molecular structure representations, graphics generation, display of maps or networks or other visual representations
-
- G—PHYSICS
- G06—COMPUTING; CALCULATING; COUNTING
- G06F—ELECTRICAL DIGITAL DATA PROCESSING
- G06F17/00—Digital computing or data processing equipment or methods, specially adapted for specific functions
- G06F17/50—Computer-aided design
- G06F17/5009—Computer-aided design using simulation
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