| Bsoft 2.0.5 Bernard's software package

mol_md.h
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1
9 #include "rwmd.h"
10 #include "rwmolecule.h"
11 #include "mol_util.h"
12 #include "utilities.h"
13
14 // Function prototypes
15 double md_leapfrog(Bmolgroup* molgroup, Bmd* md, int max_iter, double velocitylimit);
16 int md_zero_forces(Bmolgroup* molgroup);
17 double md_bond_forces(Bmolgroup* molgroup, double Kbond, int wrap);
18 double md_angular_forces(Bmolgroup* molgroup, double Kangle, int wrap);
19 double md_nonbonded_forces(Bmolgroup* molgroup, Bmd* md);
20 int atom_nonbonded_forces(Batom* atom1, Batom* atom2, Bmd* md, Vector3<double> box);
21 double md_point_force(Bmolgroup* molgroup, Vector3<double> point, double Kpoint, double decay);
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utilities.h
Header file for general utilities.
Bmd
Definition: rwmd.h:56
md_nonbonded_forces
double md_nonbonded_forces(Bmolgroup *molgroup, Bmd *md)
Calculates the non-bonded forces and energy.
Definition: mol_md.cpp:283
mol_util.h
Library routines used for atomic coordinates.
rwmolecule.h
Header file for reading reflection files.
Bmolgroup
Definition: rwmolecule.h:170
md_point_force
double md_point_force(Bmolgroup *molgroup, Vector3< double > point, double Kpoint, double decay)
Calculates the atomic forces and energy resulting from a single point force.
Definition: mol_md.cpp:428
Batom
Definition: rwmolecule.h:24
md_zero_forces
int md_zero_forces(Bmolgroup *molgroup)
Zero all atomic forces.
Definition: mol_md.cpp:161
Vector3< double >
md_angular_forces
double md_angular_forces(Bmolgroup *molgroup, double Kangle, int wrap)
Calculates the covalent bond angular forces and energy.
Definition: mol_md.cpp:233
atom_nonbonded_forces
int atom_nonbonded_forces(Batom *atom1, Batom *atom2, Bmd *md, Vector3< double > box)
Calculates the non-bonded forces and energy between two atoms.
Definition: mol_md.cpp:368
rwmd.h
Header to read and write molecular dynamics parameters in STAR format.
md_leapfrog
double md_leapfrog(Bmolgroup *molgroup, Bmd *md, int max_iter, double velocitylimit)
Molecular dynamics using the leapfrog integrator.
Definition: mol_md.cpp:38
md_bond_forces
double md_bond_forces(Bmolgroup *molgroup, double Kbond, int wrap)
Calculates the covalent bond length forces and energy.
Definition: mol_md.cpp:190