#!/bin/sh
#
# Sample mpi submission file for mpi_beast.
# '-np' indicates the number of processors to be used,
# '-machinefile' indicates the file containing the list of machines to be used.
#
# Final refinement search (6D) around a specific rotation and translation
#
# If using the mpich version of MPI use the following line:
#mpirun -np 4 -machinefile ~/utils/machines.mpich mpi_beast HKLIN $CEXAM/toxd/toxd.mtz << eof  
#
# If using the lam version use:
mpirun -np 4 ../beast_MPI HKLIN $CEXAM/toxd/toxd.mtz << eof  
LABIN F=FTOXD3
MOLECULE mol1 1.00
MODEL mol1 $CEXAM/data/1BIK.pdb IDENT 0.377
SEARCH mol1 ROTATE AROUND 171.26 17.99 226.09 1.0 0.3 \
            TRANSLATE AROUND 0.4931 0.0842 0.0425 0.4 0.05 
BEST 10 3
END
eof