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Class Summary | |
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AdfReader | A reader for ADF output. |
AimsReader | FHI-AIMS (http://www.fhi-berlin.mpg.de/aims) geometry.in file format samples of relevant lines in geometry.in file are included as comments below |
AlchemyReader | TRIPOS simple Alchemy reader. |
CastepReader | CASTEP (http://www.castep.org) .cell file format relevant section of .cell file are included as comments below |
CsfReader | CSF file reader based on CIF idea -- fluid property fields. |
CubeReader | Gaussian cube file format http://www.cup.uni-muenchen.de/oc/zipse/lv18099/orb_MOLDEN.html this is good because it is source code http://ftp.ccl.net/cca/software/SOURCES/C/scarecrow/gcube2plt.c http://www.nersc.gov/nusers/resources/software/apps/chemistry/gaussian/g98/00000430.htm distances are in Bohrs because we are reading Gaussian cube OUTPUT files not Gaussian cube INPUT files. |
FFReader | |
FoldingXyzReader | This reader is for current.xyz files generated by Folding@Home project (see http://folding.stanford.edu) I have not found a precise description of the file format. |
GamessReader | |
GamessUKReader | |
GamessUSReader | |
GaussianReader | Reader for Gaussian 94/98/03/09 output files. |
GaussianWfnReader | Reader for Gaussian Wfn files -- not implemented yet |
GhemicalMMReader | Reads Ghemical ( http://www.uku.fi/~thassine/ghemical) molecular mechanics (*.mm1gp) files. |
GromacsReader | PDB file reader. |
HinReader | Support for .hin, HyperChem's native file format. |
JaguarReader | Jaguar reader tested for the two samples files in CVS. |
JmeReader | |
MdCrdReader | Amber Coordinate File Reader not a stand-alone reader -- must be after COORD keyword in LOAD command |
MdTopReader | A reader for Amber Molecular Dynamics topology files -- requires subsequent COORD "xxxx.mdcrd" file |
Mol2Reader | A minimal multi-file reader for TRIPOS SYBYL mol2 files. |
MoldenReader | A molecular structure and orbital reader for MolDen files. |
MopacData | |
MopacDataReader | |
MopacGraphfReader | Reads Mopac 2007 GRAPHF output files |
MopacReader | Reads Mopac 93, 97 or 2002 output files, but was tested only for Mopac 93 files yet. |
MOReader | General methods for reading molecular orbital data, including embedded output from the NBO program. |
NWChemReader | A reader for NWChem 4.6 NWChem is a quantum chemistry program developed at Pacific Northwest National Laboratory. |
OdysseyReader | |
OdysseyXMLReader | |
PqrReader | PQR file reader. |
PsiReader | Reader for Psi3 output files. |
QchemReader | A reader for Q-Chem 2.1 and 3.2 Q-Chem is a quantum chemistry program developed by Q-Chem, Inc. |
ShelxReader | A reader for SHELX output (RES) files. |
SpartanArchive | |
SpartanInputReader | |
SpartanReader | |
SpartanSmolReader | |
V3000Reader | A reader for MDL V3000 files |
WebMOReader | A molecular orbital reader for WebMO files. |
Wien2kReader | A reader for Wein2k DFT files. |
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