| __init__(self, ForceManager|CharmmPsf force_manager_or_psf, CharmmParameters|None parameters=None) | apocharmm.charmm_context.CharmmContext | |
| assignVelocitiesAtTemperature(self, float temperature) | apocharmm.charmm_context.CharmmContext | |
| calculatePotentialEnergy(self, bool print_energy=False) | apocharmm.charmm_context.CharmmContext | |
| computeTemperature(self) | apocharmm.charmm_context.CharmmContext | |
| getBoxDimensions(self) | apocharmm.charmm_context.CharmmContext | |
| getCoordinatesCharges(self) | apocharmm.charmm_context.CharmmContext | |
| getCtofnb(self) | apocharmm.charmm_context.CharmmContext | |
| getCtonnb(self) | apocharmm.charmm_context.CharmmContext | |
| getCutoff(self) | apocharmm.charmm_context.CharmmContext | |
| getFFTGrid(self) | apocharmm.charmm_context.CharmmContext | |
| getForceManager(self) | apocharmm.charmm_context.CharmmContext | |
| getKappa(self) | apocharmm.charmm_context.CharmmContext | |
| getNumAtoms(self) | apocharmm.charmm_context.CharmmContext | |
| getNumDegreesOfFreedom(self) | apocharmm.charmm_context.CharmmContext | |
| getPeriodicBoundaryCondition(self) | apocharmm.charmm_context.CharmmContext | |
| getPmeSplineOrder(self) | apocharmm.charmm_context.CharmmContext | |
| getRandomSeed(self) | apocharmm.charmm_context.CharmmContext | |
| getVdwType(self) | apocharmm.charmm_context.CharmmContext | |
| getVelocityMass(self) | apocharmm.charmm_context.CharmmContext | |
| getVolume(self) | apocharmm.charmm_context.CharmmContext | |
| setBoxDimensions(self, Sequence[float] box_dimensions) | apocharmm.charmm_context.CharmmContext | |
| setCharges(self, Sequence[float] charges) | apocharmm.charmm_context.CharmmContext | |
| setCoordinates(self, CharmmCrd|Sequence[Sequence[float]] coordinates) | apocharmm.charmm_context.CharmmContext | |
| setCoordinatesCharges(self, Sequence[Sequence[float]] coordinates_charges) | apocharmm.charmm_context.CharmmContext | |
| setCtofnb(self, float ctofnb) | apocharmm.charmm_context.CharmmContext | |
| setCtonnb(self, float ctonnb) | apocharmm.charmm_context.CharmmContext | |
| setCutoff(self, float cutoff) | apocharmm.charmm_context.CharmmContext | |
| setFFTGrid(self, Sequence[int] grid) | apocharmm.charmm_context.CharmmContext | |
| setForceManager(self, ForceManager force_manager) | apocharmm.charmm_context.CharmmContext | |
| setKappa(self, float kappa) | apocharmm.charmm_context.CharmmContext | |
| setMasses(self, Sequence[float] masses) | apocharmm.charmm_context.CharmmContext | |
| setPeriodicBoundaryCondition(self, PeriodicBoundaryCondition|int pbc) | apocharmm.charmm_context.CharmmContext | |
| setPmeSplineOrder(self, int order) | apocharmm.charmm_context.CharmmContext | |
| setPrm(self, CharmmParameters parameters) | apocharmm.charmm_context.CharmmContext | |
| setPsf(self, CharmmPsf psf) | apocharmm.charmm_context.CharmmContext | |
| setRandomSeed(self, int seed) | apocharmm.charmm_context.CharmmContext | |
| setTemperature(self, float temperature) | apocharmm.charmm_context.CharmmContext | |
| setVdwType(self, VdwType|int vdw_type) | apocharmm.charmm_context.CharmmContext | |
| setVelocities(self, Sequence[Sequence[float]] velocities) | apocharmm.charmm_context.CharmmContext | |
| setVelocitiesFromCHARMMVelocityFile(self, FilePath path) | apocharmm.charmm_context.CharmmContext | |
| setVelocitiesInverseMasses(self, Sequence[Sequence[float]] velocities_inverse_masses) | apocharmm.charmm_context.CharmmContext | |
| useHolonomicConstraints(self, bool flag) | apocharmm.charmm_context.CharmmContext | |
1.9.8