forked from lijiext/lammps
14 lines
533 B
Bash
Executable File
14 lines
533 B
Bash
Executable File
#!/bin/bash
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## run REMD using LAMMPS
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mpirun -np 16 ~/mysoftware/lammps/src/lmp_mpi -partition 16x1 -in in.peptide -log log.peptide
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## collect all energies from different replica logs
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echo ; echo
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echo "Parsing energies from replica logs"
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python parse_ene.py temps.txt log.peptide
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## run the reordering tool to get reordered trajectories @ 200 K, 276 K, 400 K
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echo ; echo
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mpirun -np 16 python ../reorder_remd_traj.py peptide -logfn log.peptide -tfn temps.txt -ns 10 -nw 20 -np 1000 -ot 200 276 400 -logw -e ene.peptide -od ./output
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