ewald/include/utils

namespace feasst

Functions

double kelvin2kJpermol(const double kelvin)

Convert a temperature in units of Kelvin to energy in units of kJ/mol after multiplying by the ideal gas constant. Use the default physical constants (as given in ModelParams).

double kelvin2kJpermol(const double kelvin, const Configuration &config)

Same as above, but obtain the physical constants from a Configuration.

System spce(const argtype &args = argtype())

Prepare a MonteCarlo for a typical SPC/E simulation.

args:

  • cubic_box_length: default 20

  • particle: default forcefield/data.spce

  • alphaL: Ewald alpha parameter (default: 5.6)

  • kmax_squared: maximum squared wave vector (default: 38)

  • physical_constants: as described in Configuration (default: CODATA2018)

  • xyz_file: optionally load xyz file.

  • dual_cut: add cell list with this width and also create a short-range reference potential with this cutoff. Ignore if -1 (default: -1).

System rpm(const argtype &args = argtype())

Prepare a MonteCarlo for a typical RPM simulation.

args:

  • cubic_box_length: default 12

  • particle0: default plugin/ewald/forcefield/data.rpm_plus

  • particle1: default plugin/ewald/forcefield/data.rpm_minus

  • cutoff: (default: None, use particle file)

  • alphaL: Ewald alpha parameter (default: 5.6)

  • kmax_squared: maximum squared wave vector (default: 38)

  • beta_mu: dimensionless (default: -13.94)

  • delta: optional size disparity, sigma_+/- = 1 +/- delta

  • charge_ratio: ratio of positive to negative charge (default: 1)

  • dual_cut: add cell list with this width and also create a short-range reference potential with this cutoff. Ignore if -1 (default: -1).