发明名称 |
Method for large timesteps in molecular modeling |
摘要 |
For the computer modeling of molecules, a model with reduced coordinates is used with sufficiently stable implicit integration methods integrating the model's equations of motion. The timesteps in the integration method can vary in a range over 100 to greatly increase the computer's efficiency and to hasten the computational results. Both static analysis and molecular dynamics simulations are some ready applications. |
申请公布号 |
US2002198695(A1) |
申请公布日期 |
2002.12.26 |
申请号 |
US20010053253 |
申请日期 |
2001.11.02 |
申请人 |
PROTEIN MECHANICS, INC. |
发明人 |
SHERMAN MICHAEL A.;ROSENTHAL DAN E. |
分类号 |
G01R33/465;C40B30/02;G01N21/33;G01N21/35;G06F17/13;G06F17/50;G06F19/00;G06F19/16;G06F19/18;(IPC1-7):G06G7/48;G06G7/58 |
主分类号 |
G01R33/465 |
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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