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|{{#vardefine:job|}} <!--JOB SCRIPTS--> ...to call external packages, and serve as plugins to other software such as LAMMPS, CP2K and also the python framework ASE. Various hybrid combinations are al

|{{#vardefine:job|}} <!--JOB SCRIPTS--> ...molecular dynamics trajectories generated by CHARMM, Gromacs, Amber, NAMD, LAMMPS, DL_POLY and other packages; it also reads other formats (e.g., PDB files a

.../, and can be copied from there. If you choose to copy one of these sample scripts, please make sure you understand what each <code>#SBATCH</code> directive b The email sent when a job finishes shows users how much memory the job actually used and can be used to adjust memory requests for future jobs. Th