# FM

**Repository Path**: DiracA/FM

## Basic Information

- **Project Name**: FM
- **Description**: some reference for foce matching from other people 
- **Primary Language**: FORTRAN
- **License**: Not specified
- **Default Branch**: master
- **Homepage**: None
- **GVP Project**: No

## Statistics

- **Stars**: 0
- **Forks**: 0
- **Created**: 2021-04-01
- **Last Updated**: 2021-04-01

## Categories & Tags

**Categories**: Uncategorized

**Tags**: None

## README


This code performs force matching procedure [1] to obtain AMBER force field parameters 
for QM atoms in an QM/MM simulation.
I wrote this code to fit the data generated by QM/MM simulations.
The results were published in this research paper [2].

It reads outputs from a QM/MM simulation using the CPMD code (http://www.cpmd.org) including MD trajectory, 
forces acting on each of QM atoms and a series of electrostatic grids along the trajectory.
Then it performs least squares [3, 4] fitting to obtain both non-bonded and bonded parameters for QM atoms.
See the references for more details.

It runs interactively. See Example directory for example input files.

References

[1] Patrick Maurer, Alessandro Laio, Håkan W. Hugosson, Maria Carola Colombo, and Ursula Rothlisberger
    "Automated Parametrization of Biomolecular Force Fields from Quantum Mechanics/Molecular Mechanics (QM/MM)
    Simulations through Force Matching"
    J. Chem. Theory Comput., 2007, 3 (2), pp 628–639
    
    DOI: 10.1021/ct600284f

    http://pubs.acs.org/doi/abs/10.1021/ct600284f

[2] Trung Hai Nguyen, Fabio Arnesano, Simone Scintilla, Giulia Rossetti, Emiliano Ippoliti, 
    Paolo Carloni, and Giovanni Natile
    "Structural Determinants of Cisplatin and Transplatin Binding to the Met-Rich Motif of Ctr1:
    A Computational Spectroscopy Approach"
    J. Chem. Theory Comput., 2012, 8 (8), pp 2912–2920
    
    DOI: 10.1021/ct300167m

    http://pubs.acs.org/doi/abs/10.1021/ct300167m

[3] Charles L. Lawson and Richard J. Hanson
    SOLVING LEAST SQUARES PROBLEMS
    Prentice-HalL, 1974.

[4] I copied the subroutine H12 from 
    http://www.netlib.org/lawson-hanson/all