To update, we are working on it. The tutorial still has a couple of problems, but the current xtp-tutorial should work.
Am Dienstag, 21. April 2020 05:09:48 UTC+2 schrieb 谢信锐: > > Than you very much! > > Kind regard! > > Xie Xinrui > Department of Chemistry > Zhejiang University > > > > -----Original Messages----- > *From:*"Jens Wehner" <[email protected] <javascript:>> > *Sent Time:*2020-04-19 23:02:59 (Sunday) > *To:* votca <[email protected] <javascript:>> > *Cc:* > *Subject:* [votca] Re: qmmm an error occurred: property not found: cutoff > > 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] <javascript:>. > To view this discussion on the web visit > https://groups.google.com/d/msgid/votca/7658e8f7-9a02-4795-8e81-6611b0cd1126%40googlegroups.com > > <https://groups.google.com/d/msgid/votca/7658e8f7-9a02-4795-8e81-6611b0cd1126%40googlegroups.com?utm_medium=email&utm_source=footer> > . > > -- 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/280b1757-a07b-4b50-b00a-0decee8cda4b%40googlegroups.com.
