Required formats and default values of numerical and alphabetical parameters are listed e.g. in the quick help which can be printed to the screen by typing the name of the program at the command prompt:
$ mobywat __________________________________________________________________________________ MobyWat Calculation of hydration structures of molecular surfaces and interfaces __________________________________________________________________________________ ===Ver=1.0=01=09=2014=== Usage $ mobywat -x <value_x> -y <value_y> ... Input files -f system.xtc Trajectory file with frames -pli system.pli Pool information file -r system_ref.pdb Reference file -tpy system_tpy.pdb Topology file Input ranges -l x-y/[xy...] Ligand range, atom serial numbers/chain IDs -t x-y/[xy...] Target range, atom serial numbers/chain IDs -w x-y/WAT/Auto Waters range, atom serial numbers/residue name/automatic Parameters & defaults -bmax 75.000 B-factor limit, A^2 -cls IDa Clustering algorithm, IDa/IDe/POS/MER -ctol 1.000 Clustering tolerance, A -dmax 3.500 Distance limit, A -m Prediction Program mode, Analysis/Prediction -mtol 1.500 Match tolerance, A -n 0-10 Frame range, x-y -ptol 2.500 Prediction tolerance, A -ptop 50.000 Top cut of short prediction list, % -v Silent Verbosity, Silent/Verbose/Diagnostic __________________________________________________________________________________ For detailed instructions, please visit the web site at http://www.mobywat.com ! __________________________________________________________________________________ ===by=C=Hetenyi===