General description

This is the main module of the whole software package. It performs Metropolis Monte-Carlo sampling of the system described by some trial set of potentials, then compares sampled distribution functions with the reference ones, and introduces a correction to the set of potential. Then the new iteration starts, with the corrected set of potentials. The process repeats the specified number of iterations. The process of inversion of RDFs can be regarded as completed when agreement between sampled and reference distribution functions is reached.

The software automatically analyses the provided input files: molecular descriptions, RDFs and/or potentials files and checks them for consistency. If potentials for some interactions are not provided, they will be deduced from the corresponding RDFs. By default a zero-potential (except the core with zero reference RDF) is used as a starting potential for all NB-interactions, while potential of mean force is used for the bonding interactions (which can be of type B or A). It is also possible to use potential of mean force as a starting potential for non-bonded interactions (not always suitable for multisite coarse-grained molecules). A user can specify the kind of trial potentials for every interaction in the .rdf file using keywords [InitZero]&InitZero, &InitPMF

If neither potentials nor RDFs are provided for certain non-bonded interaction, then such interaction will not be used in the MC simulation (which is equivalent that corresponding interaction potential is set to zero). In case if RDF-file is absent, no inverse procedure will be performed and the program will just run a standard MC simulation with the supplied potential. In addition it is also possible to fix some potentials and do not update them in the inverse procedure using keyword [InitZero]&Fixed in the potential file.