CheckUpl - check upper limitsSYNOPSIS
CheckUpl expr exprDESCRIPTION
Check all selected upper limits for violation in any of the selected molecules. The command will generate a report with all violations greater than the cutoff given as first argument if it occurs in at least the number of structures given as second argument.
The upper limits do not have to be read/added for all structures, it is enough if they are defined for one structure. If different upper limits are present in different structures, the smallest is considered for the report.
This command supports groups.
EXAMPLE
CheckUpl 0.3 1SEE ALSO
ReadUpl, AddUpl, Group, RemoveDist, SelectDist
DATE
960317