Than you very much! Kind regard!
Xie Xinrui Department of Chemistry Zhejiang University -----Original Messages----- From:"Jens Wehner" <[email protected]> Sent Time:2020-04-19 23:02:59 (Sunday) To: votca <[email protected]> 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]. To view this discussion on the web visit https://groups.google.com/d/msgid/votca/7658e8f7-9a02-4795-8e81-6611b0cd1126%40googlegroups.com. -- 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/2d927fed.59022.1719ab5ff57.Coremail.21737066%40zju.edu.cn.
