发明名称 |
Apparatus for generating a constraint condition in a molecular dynamics simulation |
摘要 |
A constraint condition generating apparatus generates a constraint condition which should be output to a molecular dynamics simulator for simulating a behavior of a molecule based on a molecular dynamics method under the constraint condition for freezing a part of the degree of freedom within the molecule. This apparatus comprises bond constraint condition setting and releasing unit for setting a bond constraint list comprising the number of two atoms whose bond are to be constrained and a bonding distance between two atoms, and for releasing the constraint of the bond of two atoms, angle constraint condition setting and releasing means for setting an angle constraint condition including a bonding distance between two atoms which are not common and for releasing a part of angle constraint condition in accordance with a designation by a user; and a torsion constraint condition setting and releasing unit for setting a torsion constraint condition including a bonding distance between two atoms which are not common, and for releasing a part of a constraint condition in accordance with a designation by a user. |
申请公布号 |
US5448498(A) |
申请公布日期 |
1995.09.05 |
申请号 |
US19920982715 |
申请日期 |
1992.11.27 |
申请人 |
FUJITSU LIMITED |
发明人 |
NAMIKI, TAKEFUMI;FUKUDA, IKUO;TAKEUCHI, MUNETAKA;MIKAMI, MASUHIRO;SAKAI, KOTA |
分类号 |
G06F19/00;C07K1/00;G06F17/50;(IPC1-7):G06F17/50 |
主分类号 |
G06F19/00 |
代理机构 |
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代理人 |
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主权项 |
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地址 |
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