Title:
MOLECULAR DYNAMICS FORCE FIELD PARAMETER FITTING WORKFLOW CONTROL SYSTEM AND CONTROL METHOD THEREFOR
Document Type and Number:
WIPO Patent Application WO/2022/104596
Kind Code:
A1
Abstract:
Disclosed are a molecular dynamics force field parameter fitting workflow control system and a control method therefor. The workflow control system runs on a local host, and comprises: a central control module, which is responsible for interacting with a user, managing an input and an output, actually executing a workflow, and calling the other two modules as required; a local host operation module, which is responsible for calling all calculation codes or all pieces of software that run on the local host, standardizing and modularizing the input and output thereof and embedding same into the workflow; and a cluster task module, which is responsible for calling a high-performance calculation cluster to execute a specific calculation task. By means of the present invention, by mixing a local computer resource and a high-performance calculation cluster resource, on-demand resource allocation and a flow control system for a complicated multi-step calculation task of a molecular force field fitting workflow are realized. The system can automatically generate an input of a sub-step task, collect an output and continue to run a task at any interruption point, thereby improving the efficiency of performing a molecular force field fitting flow.
Inventors:
JIANG RUI (CN)
WEN SHU HAO (CN)
MA JIAN (CN)
LAI LI PENG (CN)
WEN SHU HAO (CN)
MA JIAN (CN)
LAI LI PENG (CN)
Application Number:
PCT/CN2020/129777
Publication Date:
May 27, 2022
Filing Date:
November 18, 2020
Export Citation:
Assignee:
SHENZHEN JINGTAI TECH CO LTD (CN)
International Classes:
G06N10/00; G16C10/00
Domestic Patent References:
| WO2015021540A1 | 2015-02-19 |
Foreign References:
| CN109637592A | 2019-04-16 | |||
| CN111653320A | 2020-09-11 | |||
| CN101131707A | 2008-02-27 | |||
| CN107203421A | 2017-09-26 | |||
| KR20170114179A | 2017-10-13 |
Attorney, Agent or Firm:
SZ KINDWALF INTELLECTUAL PROPERTY FIRM (CN)
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