Simulator.h File Reference

Simple molecular dynamics optimizer. More...

#include <IMP/atom/atom_config.h>
#include <IMP/Particle.h>
#include <IMP/Optimizer.h>
#include <IMP/internal/units.h>
#include <IMP/algebra/Vector3D.h>

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Classes
class	IMP::atom::Simulator
	The base class for simulators. More...

Namespaces
	IMP
	Base functionality and abstract base classes for representation, scoring and sampling.
	IMP::atom
	Functionality for loading, creating, manipulating and scoring atomic structures.

Typedefs
typedef IMP::Vector < IMP::Pointer< Simulator > >	IMP::atom::Simulators
typedef IMP::Vector < IMP::WeakPointer< Simulator > >	IMP::atom::SimulatorsTemp

Energy conversions
Convert energy from kcal/mol to femtojoules
double	IMP::atom::get_energy_in_femto_joules (double energy_in_kcal_per_mol)
double	IMP::atom::get_force_in_femto_newtons (double force_in_kcal_per_mol_per_angstrom)
	Convert force from kcal/mol/A to femtonewtons. More...
double	IMP::atom::get_spring_constant_in_femto_newtons_per_angstrom (double k_in_kcal_per_mol_per_angstrom_square)
	Convert spring constant from kcal/mol/A^2 to femtonewton/A. More...

Detailed Description

Simple molecular dynamics optimizer.

Copyright 2007-2016 IMP Inventors. All rights reserved.

Definition in file Simulator.h.