CONSTRAINT CONDITION GENERATOR FOR MOLECULAR DYNAMICS METHOD

Japanese Patent JP2638359

B2

PURPOSE: To automatically generate a required constraint condition easily and without generating contradiction by utilizing molecular structure information in a constraint condition generator of molecular dynamics method which generates a constraint condition used in a device to simulate the action of the molecule by a computer based on the molecular dynamics method.
CONSTITUTION: The constraint condition to constrain all the bonds (l) of the molecule is generated by a molecular structure information input processing means 13 to a bond constraint condition setting processing means 16 based on the molecular structure information used in the simulation of the action of the molecule is performed by using the molecular dynamics method. The constraint condition to constrain an angle (θ) and tortion (&phiv ) can be generated from the above result by a connection distance calculation processing means 17 to a tortion constraint condition setting processing means 20. When partial constraint is applied, a constraint list to constrain all the degrees of freedom is generated. and after that, the pair of atoms on a part where constraint is canceled is designated. and they are deleted from the constraint list.

WO/2001/026022	PROCESS AND APPARATUS FOR IN SILICO TWO-HYBRID ANALYSIS
WO/2017/184183	SYSTEMS, METHODS AND DEVICES FOR ENSURING QUALITY IN HEALTHCARE AND WELLNESS
JP2740372	PERSONAL IDENTIFICATION NUMBER INPUT EQUIPMENT

NAMIKI TAKEFUMI
FUKUDA IKUO
TAKEUCHI MUNETAKA
MIKAMI MASUHIRO
SAKAI KOTA

JP31060691A

August 06, 1997

November 26, 1991

Click for automatic bibliography generation  

FUJITSU KK

G06F19/00; C07K1/00; G06F17/50; (IPC1-7): G06F17/00

情報化学討論会・構造活性相関シンポジウム講演要旨集ＶＯＬ．１３ｔｈ−１８ｔｈ １９９０ Ｐ１１３−１１６ 水戸敏弘、廣田智香、大谷正尚、大浦輝夫、三上益弘「分子動力学シュミュレータのためのワークベンチ：Ｃ０ＭＤＥＳＩ」

Yoshiyoshi Ogasawara (2 outside)

Previous Patent: CHARGING CONNECTOR FOR AUTOMATED GUIDED VEHICLE

Next Patent: HIGH FREQUENCY AMPLIFYING SEMICONDUCTOR DEVICE