############################################################################### ############### NASTIER SESSION CONFIGURATION PARAMETERS ###################### ############################################################################### ## BEFORE YOU BEGIN: Ensure that nast.py is properly configured ## Custom path to python executable. If using the the version install on the system, ## type "which python" at prompt and enter the result here pydir="/home/agopal/software/Python-2.6.5/local/bin/python" ## Custom starting run number. Useful if picking up from a previous session. f=1 ## Custom data output directory prefix (note the temperature is auto added) ## Relative or absolute, no trailing slash, ex: "/tmp/nastier" or "runs" odpre="runs" ## Number of reports to retreat from an instability before starting next run ## This value will depend on the reporting frequency and molecule size retreat=4 ## Keep individual run trajectory files? Useful for debugging. ## Leave as "False" by default. "True" will double disk space utilization! keeprunfiles="False" ###############################################################################