DuMMForceFieldSubsystem.h File Reference

Define the public interface to DuMMForceFieldSubsystem, a subsystem which provides molecular mechanics capability in a multibody framework. More...

#include "SimTKcommon.h"
#include "simbody/internal/ForceSubsystem.h"
#include "molmodel/internal/common.h"
#include "molmodel/internal/Biotype.h"
#include <cassert>

Go to the source code of this file.

Classes
class	SimTK::DuMM::CustomBondStretch
	Abstract base class for custom bond stretch terms, that is, functional forms that apply a distance-based force along a 1-2 bond between a pair of atoms. More...
class	SimTK::DuMM::CustomBondBend
	Abstract base class for custom bond bend functions, that is, functional forms that apply an angle-based torque between the two lines formed by a 1-2-3 triple of bonded atoms. More...
class	SimTK::DuMM::CustomBondTorsion
	Abstract base class for custom torsion functions, that is, functional forms that apply a dihedral-angle based torque about the middle bond of a 1-2-3-4 quadruple of bonded atoms. More...
class	SimTK::DuMMForceFieldSubsystem
	This is a concrete subsystem that provides basic molecular mechanics functionality for coarse-grained molecules built in the SimTK framework. More...
class	SimTK::Amber99ForceSubsystem
	This class is just a DuMMForceFieldSubsystem for which the constructor pre-loads the definitions of the Amber99 force field. More...
Namespaces
namespace	SimTK
namespace	SimTK::DuMM
	This namespace is used for symbols which are useful in conjunction with Molmodel's DuMMForceFieldSubsystem.
Functions
	SimTK::DuMM::SimTK_DEFINE_UNIQUE_INDEX_TYPE (AtomIndex)
	SimTK::DuMM::SimTK_DEFINE_UNIQUE_INDEX_TYPE (IncludedAtomIndex)
	SimTK::DuMM::SimTK_DEFINE_UNIQUE_INDEX_TYPE (NonbondAtomIndex)
	SimTK::DuMM::SimTK_DEFINE_UNIQUE_INDEX_TYPE (BondIndex)
	SimTK::DuMM::SimTK_DEFINE_UNIQUE_INDEX_TYPE (ClusterIndex)
	SimTK::DuMM::SimTK_DEFINE_UNIQUE_INDEX_TYPE (AtomClassIndex)
	SimTK::DuMM::SimTK_DEFINE_UNIQUE_INDEX_TYPE (ChargedAtomTypeIndex)
Variables
static const Real	SimTK::DuMM::Ang2Nm = (Real)0.1L
	angstroms to nanometers
static const Real	SimTK::DuMM::Nm2Ang = (Real)10.L
	nanometers to angstroms
static const Real	SimTK::DuMM::Deg2Rad = (Real)SimTK_DEGREE_TO_RADIAN
	degrees to radians
static const Real	SimTK::DuMM::Rad2Deg = (Real)SimTK_RADIAN_TO_DEGREE
	radians to degrees
static const Real	SimTK::DuMM::KJ2Kcal = (Real)SimTK_KJOULE_TO_KCAL
	kilojoules to kilocalories
static const Real	SimTK::DuMM::Kcal2KJ = (Real)SimTK_KCAL_TO_KJOULE
	kilocalories to kilojoules
static const Real	SimTK::DuMM::Sigma2Radius = (Real)std::pow(2.L, 1.L/6.L)
	half-Sigma to van der Waals radius; caution -- see discussion in module description.
static const Real	SimTK::DuMM::Radius2Sigma = (Real)std::pow(2.L, -1.L/6.L)
	van der Waals radius to half-Sigma; caution -- see discussion in module description.

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Detailed Description

Define the public interface to DuMMForceFieldSubsystem, a subsystem which provides molecular mechanics capability in a multibody framework.