Temp generator-adjustment for vsREMD
- nohup mpirun -np 90 gmx_mpi mdrun -v -deffnm md -multidir md1 md2 md3 md4 md5 md6 -replex 1000 &
- # 0.1ns test
- for a in $(seq 1 $num_replica);do b=
`sed -n "${a}p" temp`
; sed "s/300.00/${b}/g" md.mdp > md_mdp/md${a}.mdp; done - mkdir tpr
- for i in {1..26};do gmx_mpi grompp -f ../md_mdp/md${i}.mdp -c ../../../npt/npt${i}.gro -p ../../../topol_14/topol.top -n ../../../topol_14/index.ndx -o md${i}.tpr -maxwarn 1; done:
- for i in {1..26};do mkdir md${i};cp tpr/md${i}.tpr md${i}/md.tpr;done
- ### 2ns_test 1018、1019 13:00 - 20:00 (预计)
- 1019 20:30 - 1020 2:00 am
- 1020 9:40 -
- nohup mpirun -np 104 gmx_mpi mdrun -v -deffnm md -multidir md1 md2 md3 md4 md5 md6 md7 md8 md9 md10 md11 md12 md13 md14 md15 md16 md17 md18 md19 md20 md21 md22 md23 md24 md25 md26 -replex 1000 &