Gromacs
2020.2
|
gmx | Generic GROMACS namespace |
AtomIterator | Object that allows looping over all atoms in an mtop |
AtomProperties | Holds all the atom property information loaded |
AtomProxy | Proxy object returned from AtomIterator |
AtomRange | Range over all atoms of topology |
CheckpointHeaderContents | Header explaining the context of a checkpoint file |
df_history_t | Free-energy sampling history struct |
gmx_ana_index_t | Stores a single index group |
gmx_ana_indexmap_t | Data structure for calculating index group mappings |
gmx_ana_pos_t | Stores a set of positions together with their origins |
gmx_ffparams_t | Struct that holds all force field parameters for the simulated system |
gmx_gpu_info_t | Information about GPU devices on this physical node |
gmx_localtop_t | The fully written out topology for a domain over its lifetime |
gmx_molblock_t | Block of molecules of the same type, used in gmx_mtop_t |
gmx_moltype_t | Molecules type data: atoms, interactions and exclusions |
gmx_sparsematrix | Sparse matrix storage format |
InteractionListHandle | Type for returning a list of InteractionList references |
MoleculeBlockIndices | Indices for a gmx_molblock_t, derived from other gmx_mtop_t contents |
PartialDeserializedTprFile | Contains the partly deserialized contents of a TPR file |
PbcAiuc | Compact and ordered version of the PBC matrix |
ProxyPtr | Wrapper around proxy object to implement operator-> |
SimulationGroups | Contains the simulation atom groups |
t_filenm | File name option definition for C code |
t_mapping | Maps an XPM element to an RGB color and a string description |
t_matrix | A matrix of integers, plus supporting values, such as used in XPM output |
t_mdatoms | Declares mdatom data structure |
t_pargs | Command-line argument definition for C code |
t_pbc | Structure containing info on periodic boundary conditions |
t_state | The microstate of the system |
t_xpmelmt | Models an XPM element |