Simulator.h File Reference

Simple molecular dynamics optimizer. More...

#include <IMP/atom/atom_config.h>
#include <IMP/kernel/Particle.h>
#include <IMP/Optimizer.h>
#include <IMP/kernel/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
	Synonym for IMP::kernel.
	IMP::atom
	Functionality for loading, creating, manipulating and scoring atomic structures.

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

Energy conversions
The native energy units in IMP are difficult to do any sort of math with. One can convert the quantities into more useful ones.
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)
double	IMP::atom::get_spring_constant_in_femto_newtons_per_angstrom (double k_in_kcal_per_mol_per_angstrom_square)

Detailed Description

Simple molecular dynamics optimizer.

Copyright 2007-2015 IMP Inventors. All rights reserved.

Definition in file Simulator.h.