#include <gromacs/mdlib/shake.h>

Description

Working data for the SHAKE algorithm.

Public Member Functions
int	numShakeBlocks () const
	Returns the number of SHAKE blocks */.

Public Attributes
std::vector< RVec >	rij
	The reference constraint vectors.

std::vector< real >	half_of_reduced_mass
	The reduced mass of the two atoms in each constraint times 0.5.

std::vector< real >	distance_squared_tolerance
	Multiplicative tolerance on the difference in the square of the constrained distance.

std::vector< real >	constraint_distance_squared
	The reference constraint distances squared.

real	delta = 0.1
	SOR delta.

real	omega = 1.0
	SOR omega.

real	gamma = 1000000
	SOR gamma.

std::vector< int >	sblock = { 0 }
	The SHAKE blocks, block i contains constraints sblock[i]/3 to sblock[i+1]/3 */.

std::vector< real >	scaled_lagrange_multiplier
	Scaled Lagrange multiplier for each constraint. More...

Member Data Documentation

std::vector<real> gmx::shakedata::scaled_lagrange_multiplier

Scaled Lagrange multiplier for each constraint.

Value is -2 * eta from p. 336 of the paper, divided by the constraint distance.

The documentation for this struct was generated from the following file: