Picky (version 2.3)

The Picky package is a collection of computational tools devised to obtain Quantum Mechanically Derived Force-Fields (QMD-FF) through an automated protocol, which integrates accurate quantum mechanical calculations with classical numerical simulations. Intermolecular FF parameters are obtained by an automated iterative approach, aimed to minimize the difference between the interaction potential energy surfaces (IPESs) obtained by QM calculations and employing the QMD-FF. The IPESs are sampled through a large number of dimers in different arrangements, which are automatically extracted by Picky from equilibrated conformations generated by MC or MD runs.

The Picky package consists in several programs: the main Picky code, which can be used alone to perform dimer sampling over a given configuration, the PickyFIT code, to obtain FF parameters through a least-square non linear fitting procedure against QM data, the PickyRecoverNrg code, which retrieves intermolecular energies and geometries from the QM database and a number of other utilities to assist the user during the parameterization.

Intermolecular FFs, obtained with the Picky procedure, can be further coupled with an intramolecular part to achieve a more realistic description of the system. In such case, a fully QM derived FF can be set up by adopting the Joyce protocol for the intra-molecular part.

All codes were written in Fortran by Ivo Cacelli, Antonella Cimoli, Paolo Roberto Livotto and Giacomo Prampolini.

All Picky software is free and can be redistributed and/or modified under the terms of the GNU General Public License as published by the Free Software Foundation (version3).

For further information please contact Giacomo Prampolini.


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