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
WO0239087(A9)
申请公布日期
2003.06.19
申请号
WO2001US51369
申请日期
2001.11.02
申请人
PROTEIN MECHANICS, INC.;SHERMAN, MICHAEL, A.;ROSENTHAL, DAN, E.