How to run mutation stability prediction in batch on the command line?

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Andrew Orry

May 3, 2023, 12:42:08 AMMay 3
to MolSoft ICM Knowledge Base
Q How to run mutation stability  prediction in batch on the command line?

 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.

> icm64 /_mutantStabilityAve
Usage> /home/icmd//_mutantStabilityAve <input.ob> <output.icb> [<options>] [chain=(1)] mutResidue=10 newResidue=ala [<thoroughness>=(1.)]

 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 20

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