/home/zwei/work/MD/BPTI_V1/PH/EX

solvate.sh -ssbond -noblock

mkdir data

cp 6pti.pdb ./data/

copy par_all22_prot_cmap_phmd.inp top_all22_prot_cmap_phmd.inp to ./toppar/

copy add_h.inp, hphmd.inp, solvate.inp, add_ions_hphmd.inp,minimize.inp to ./

charmm in=6pti <add_h.inp

charmm in=6pti <solvate.inp

charmm in=6pti conc=0.1 <add_ions_hphmd.inp

charmm in=6pti <minimize.inp

mpirun -np 12 charmm <hphmd.inp 2>&1|tee bpti_ex_hphmd.log