This script runs AMS in parallel Export the namd executable path as namd ! I need two files and you have to pass me the path to FILE 2 by command line! FILE 1: file with the standard namd variables - don't need to include the outputname variable - include colvar statements - do not include freqs for dcd and etc - do not include the temperature command - include a variable called temperature with the temperature value - if using periodic cell include the dimensions and center (even if you think it is unnecessary) FILE 2: principal file (file passed in command line) - set the path for the namd file (FILE 1) - set the user parameters listed above: outdir = root directory to save all the ams instances directories numinst = number of AMS instances freenodes = number of nodes that can be occupied numrep = number of replicas for EACH instance amstype = single, mult or var zmin = minimum value for the reaction coordinate (only define if amstype == var) zmax = AMS_thresholdMaxZ timelimit = simulation time limit in hours icprefix = prefix for coor, vel and xsc files from initial condition if amstype is mult the files have to be named prefix.n, were n=0,...,numrep-1 zone = path to tcl script that returns -1 if in zone A, 1 if in zone B and 0 otherwise measure = path to script to calculate the reaction coordinate variables = path to tcl script that returns the internal colvars variables to print in the trajectory file coordinates = pdb file amssteptime = step time for ams tokill = minimal number of replicas to kill getpaths = on or off charmrunp = number of processors to use (if not given the command will be namd2 without charmrun) removefiles = yes or no FILE toall_smart: - Change varibles smart_path (path to all the smart files) and amsscript (path to ams script to run). - Export the path to toall_smart.sh as toall_smart