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Script developed by Henrique Silva Fernandes (henrique.fernandes@fc.up.pt | henriquefer11@gmail.com)
oniomFROZEN allows exchange the frozen state of atoms in Gaussian 09 input files (.com).
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.
Todos os direitos reservados. 2015
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Script for change frozen state of atoms in Gaussian input files.
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