Hi,
I am running the commends of /GROMACS/Methane in xtp-tutorials,
a) when I run xtp_run -e mapchecker -o OPTIONFILES/mapchecker.xml -f
state.hdf5, an error occurs as follows:
OPTIONFILES/mapchecker.xml: Parse error at line 10
mismatched tag: iostream error
# output MD and QM mappings into extract.trajectory_md.pdb and
extract.trajectory_qm.pdb files
b)Then I continue, and run the commend of xtp_parallel -e qmmm -o
OPTIONFILES/qmmm_mm.xml -f state.hdf5 -j "write", another errors occurs as
follows:
Initializing calculator
... qmmm an error occurred:
property not found: cutoff
#site energies
#we just prepared an optionfile for the mm calculation as changing qmmm.xml for
mm is too difficult with bash
I attached two .xml files from the turorial!
Thank you!
Sincerely!
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<options>
<mapchecker help="Outputs .pdb files for segments, qmmolecules and classical segments to check the mapping" section="sec:mapchecker">
<qm_states help="qmstates states to check" default="n">n</qm_states>
<mp_states help="multipole states to check" default=" e h">e h</mp_states>
<map_file help="xml file with segment definition" default="votca_map.xml">votca_map.xml</map_file>
<md_pdbfile help="PDB file with the MD calculation" default="md_segments.pdb">md_segments.pdb<md_pdbfile>
<qm_pdbfile help="PDB file with the QM calculation" default="qm_segments.pdb">qm_segments.pdb</qm_pdbfile>
<mp_pdbfile help="PDB file with the MP segments" default="mp_segments.pdb">mp_segments.pdb</mp_pdbfile>
</mapchecker>
</options>
<options>
<qmmm help="Executes qmmm calculations for individual molecules and clusters" section="sec:qmmm">
<print_regions_pdb>true</print_regions_pdb>
<max_iterations>50</max_iterations>
<openmp_threads>1</openmp_threads>
<map_file>system.xml</map_file>
<job_file>qmmm_mm_jobs.xml</job_file>
<write_parse>
<states>n e h s1</states>
</write_parse>
<regions>
<region>
<id>0</id>
<type>polar</type>
<options_polar>OPTIONFILES/polar.xml</options_polar>
<segments>jobfile</segments>
<cutoff>
<geometry>n</geometry>
<radius>0.5</radius>
</cutoff>
</region>
<region>
<id>1</id>
<type>static</type>
<cutoff>
<relative_to_explicit_segs>true</relative_to_explicit_segs>
<geometry>n</geometry>
<radius>1.4</radius>
<region>0</region>
</cutoff>
</region>
</regions>
</qmmm>
</options>
