How to run mutation stability prediction in batch on the command line?
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Andrew Orry
May 3, 2023, 12:42:08 AM5/3/23
to MolSoft ICM Knowledge Base
Q How to run mutation stability prediction in batch on the command line?
Usage> /home/icmd//_mutantStabilityAve <input.ob> <output.icb> [<options>] [chain=(1)] mutResidue=10 newResidue=ala [<thoroughness>=(1.)]
A.
Use the _mutantStabilityAve (in ICMHOME) script which takes single protein and one or more residues for mutation
It can be wrapped into a bash script and called for
multiple proteins.
Usage> /home/icmd//_mutantStabilityAve <input.ob> <output.icb> [<options>] [chain=(1)] mutResidue=10 newResidue=ala [<thoroughness>=(1.)]
Options:
mutResidue=<residue number> : residue number to be mutated
chain=<chain letter or number> : where the mutation is
located, default is first chain
allChains=yes/no : keep all chains in the simulations, default is
'yes', use 'no' for faster calculations if site is remote from
other chains
newResidue=xxx : new residue; 'all' can be specified to try all
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