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Perform a model-free optimisation using Modelfree4.


palmer.execute(dir=None, force=False, binary=`modelfree4')

Keyword arguments

dir: The directory to place the files.

force: A flag which if set to True will cause the results file to be overwritten if it already exists.

binary: The name of the executable Modelfree program file.


Modelfree 4 will be executed as

$ modelfree4 -i mfin -d mfdata -p mfpar -m mfmodel -o mfout -e out

If a PDB file is loaded and non-isotropic diffusion is selected, then the file name will be placed on the command line as `-s pdb_file_name'.

If you would like to use a different Modelfree executable file, change the binary name to the appropriate file name. If the file is not located within the environment's path, include the full path in front of the binary file name.

The relax user manual (PDF), created 2020-08-26.