Gromacs
2024.4
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#include <gromacs/mdlib/shake.h>
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... | |
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.