Sorry for the late reply. I will have a look. Am Dienstag, 14. April 2020 05:09:07 UTC+2 schrieb 谢信锐: > > 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! > > >
-- Join us on Slack: https://join.slack.com/t/votca/signup --- You received this message because you are subscribed to the Google Groups "votca" group. To unsubscribe from this group and stop receiving emails from it, send an email to [email protected]. To view this discussion on the web visit https://groups.google.com/d/msgid/votca/7658e8f7-9a02-4795-8e81-6611b0cd1126%40googlegroups.com.
