oniomANALYSIS is a TCL script that allows an easy way to change the frozen status of each atom in Gaussian Hybrid Systems (ONIOM).
How to use?
Insert follow command in shell:
tclsh oniomFROZEN.tcl [A] [B] [C]
Where:
[A] is a flag which defines what type of job is going to be perfomed:
–readfile : residues of file \[C\] will be unfrozen and all others will be frozen
–frozenall : all atoms will be frozen
–unfrozenall : all atoms will be unfrozen
–invert : all previous unfrozen atoms will be frozen and all previous frozen atoms will be unfrozen
–invertnowater : equal to previous but all water molecules \(ResName=WAT\) will be frozen
[B] is the Gaussian 09 input file (.com)
[C] is a file with a list of residues (one number per line) to become unfrozen, frozen all other residues. ONLY works with the –readfile flag.
