F3C

class F3C : public feasst::ModelTwoBody

This class attempts to implement the F3C water model potential described in Levitt et al.[1]. Unfortunately, we have not been able to reproduce those results, and there may be an error in our implementation. Use this implementation at your own risk.

The charge conversion factor assuming the following units:

1. length: Angstroms

2. energy: kJ/mol

3. charge: elementary

When distance is near zero, returns a large positive number.

Acknowledgements to Samiha Sharlin for help with testing F3C.

References:

[1]

Michael Levitt, Miriam Hirshberg, Ruth Sharon, Keith E. Laidig, and Valerie Daggett. Calibration and Testing of a Water Model for Simulation of the Molecular Dynamics of Proteins and Nucleic Acids in Solution. The Journal of Physical Chemistry B, 101(25):5051–5061, June 1997. doi:10.1021/jp964020s.

Arguments

• Asc: scaling factor (default: 1).

Public Functions

void precompute(const ModelParams &existing)

Precompute model parameters based on existing model parameters.

void serialize(std::ostream &ostr) const

Output a serialized version of the existing model.