IMP  2.3.0
The Integrative Modeling Platform
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 2007-2014 IMP Inventors. All rights reserved.

Definition in file Simulator.h.