Note: you will probably need to edit the job script for it to run succesfully. Some things that may need to change: your file names may be different; your files may be stored in a different directory structure; your job might need more time to complete; your job may require more or fewer cpus. There may be others.
Be sure to tailor the script to suit your situation before submitting a job. If you don't, you may use up some of your allocation on a job that fails. If you have any questions, please contact email@example.com.
|amber.job, PBS script||View|
|md.in, input file||View|
|inpcrd.in, input coordinates|
|prmtop, input file for molecular topology, force field, periodic box type and atom and residue names|
|amber.logfile, output data||View|
|md.out, user readable state info and diagnostics (output)||View|
|mdinfo.out, latest md-format energy info (output)||View|
|restrt, final coordinates, velocity and box dimensions for a restart run|
|amber.out, standard output and error||View|