Parallel molecular dynamics simulation of a protein

Program for energetic analysis of biochemical molecules (PEACH) is a softwa re package for molecular dynamics (MD) simulation of biological molecules. The subroutines for the nonbonded interactions were modified to allow paral lel computation by using the MPI library. The parallel efficiencies of the modified subroutines were close to 90% or better when using 32 processors o f an IBM SP computer. The total performance was comparable to that of the s pecial-purpose computer MD-GRAPE with 8 LSI chips. (C) 2001 Elsevier Scienc e B,V. All rights reserved.