模拟蛋白质的并行分子动力学计算程序EGO

碧城仙

模拟蛋白质的并行分子动力学计算程序EGO

【URL】 http://www.lrz-muenchen.de/~heller/ego/

【用途】 EGO is a program to perform molecular dynamics simulations on parallel as well as on sequential computers. Supported parallel machines include the Hitachi SR8000, CRAY-T3E, IBM-SP2, Fujitsu VPP700, Parsytec-CC under PARIX and inhomogeneous clusters of UNIX workstations under PVM or MPI. EGO also runs sequentially on any decent UNIX workstation; even Windows95/NT PC's (with a GNU-C compiler) can be used.

EGO was developed for the simulation of large molecular systems on parallel computers (under PVM, MPI or PARIX). EGO uses a multiple time step algorithm combined with a structure adapted fast multipole method for the description of long range electrostatics. The method has been demonstrated to scale linearly with the number of atoms in the range of about 40,000 atoms.

equn

支持，但是不知道如何利用开发。