Parallel molecular dynamics simulation of a protein
Y Komeiji, M Haraguchi, U Nagashima�- Parallel computing, 2001 - Elsevier
Program for energetic analysis of biochemical molecules (PEACH) is a software package for
molecular dynamics (MD) simulation of biological molecules. The subroutines for the
nonbonded interactions were modified to allow parallel computation by using the MPI
library. The parallel efficiencies of the modified subroutines were close to 90% or better
when using 32 processors of an IBM SP computer. The total performance was comparable
to that of the special-purpose computer MD-GRAPE with 8 LSI chips.
molecular dynamics (MD) simulation of biological molecules. The subroutines for the
nonbonded interactions were modified to allow parallel computation by using the MPI
library. The parallel efficiencies of the modified subroutines were close to 90% or better
when using 32 processors of an IBM SP computer. The total performance was comparable
to that of the special-purpose computer MD-GRAPE with 8 LSI chips.
Showing the best result for this search. See all results