Use of the color force field is now on by default. With this, the default score to rank the hitlist has been changed to
combo. The following new default flag values:
-chemff ImplicitMillsDean -optchem -rankby combo
ROCS now has multiple methods of showing job progress. In addition to the dots of previous versions, ROCS now has a progress bar by default that show percent completion of the dbase file. Note that means that when ROCS starts, it will count the number of molecules in the dbase and then use that value to measure percent completion. This also allows log file messages to be tagged to the index into the dbase file for each molecule as it is scored. See the description for the new flag
-progressfor info on the other options.
Since color is now on by default, a new flag
-shapeonlyhas been added to turn on the shape only features of previous versions for ROCS. This is only a convenience flag that just sets the following:
-chemff none -optchem false -rankby tanimoto
Since ROCS is routinely used to preparation of input files for EON, a new set of flags have been added that aid in creation of a specific EON input file, different from the standard ROCS hits file. Please see the section about describing these options:
-eon_input -eon_maxconfs -eon_input_size -eon_input_file
Added a new status file (
rocs.pvmlogby default), that shows PVM master and slave statistics, during PVM runs. The actual filename can be modified with the new
Deprecated in the last release, the
-allcolorflag has now been removed.