Structural Biology Software Database
Application Index Record
| Category: Molecular Dynamics |
| EGO |
| Last Update: 02-28-2001 |
| Description: 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 PCs (with a GNU-C compiler) can be used. The energy function employed partially derives from the one used in the program X-PLOR of A. Brünger. EGO can read X-PLOR pdb, psf, and parameter files and EGO output files can be converted to X-PLOR DCD/crd files and read back into X-PLOR for further analysis of the resulting trajectories. 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. |
| Homepage: http://www.mpibpc.gwdg.de/abteilungen/071/ego.html |
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