mapcheckerΒΆ
Outputs .pdb files for segments, qmmolecules and classical segments to check the mapping The following table contains the defaults input options for the calculator, The default OPTIONAL means this option is switched off, if no input is given. REQUIRED arguments have to be specified, otherwise an error is thrown.
Property Name |
Default Value |
Description |
Valid Input |
|---|---|---|---|
qm_states |
n |
qmstates states to check |
|
mp_states |
e h |
multipole states to check |
|
map_file |
votca_map.xml |
xml file with segment definition |
|
md_pdbfile |
md_segments.pdb |
PDB file with the MD calculation |
|
qm_pdbfile |
qm_segments.pdb |
PDB file with the QM calculation |
|
mp_pdbfile |
mp_segments.pdb |
PDB file with the MP segments |
Note
An xml file containing the defaults for the mapchecker calculator can be created via -p mapchecker -o FILENAME command line options `