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lj-fit.pc-mtp / Rescale nonbonded LJ for MTP in a perturbative spirit

Scale epsilons and Rmins of LJ parameters relative to the strength of MTP interactions. Scaling is normalized with respect to the strength of MTP coefficients of each atom type, i.e., an atom type that has stronger multipoles will see a larger change than one that has weak MTPs.

:::bash
~/$DIR/src/rescale-nonbonded-for-mtp <-l file.log> <-m file.lpun> <-t file.top>
      <-p file.par> <-f NUM> [-v]
      where:
        -l: output log of fit.mtp.py (see lj-esp.fit.pc-mtp package)
        -m: lpun file
        -t: topology file (caution: same order as the lpun file)
        -p: parameter file
        -f: scaling factor for epsilon values
        -v: verbose mode

The output log file.log can be obtained from a fit in the package [esp-fit.pc-mtp][https://bitbucket.org/tbereau/lj-fit.pc-mtp/wiki/Home], as well as the MTP file file.lpun. The topology and parameter files should follow the CHARMM format. The scaling factor NUM should be a small, positive number. The script will output an altered parameter file with the atom types of interest scaled with respect to the factor and the weights computed from the MTP coefficients. Note that the topology file should only describe the one molecule of interest.

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