Hi, Sorry for disturbing you! I am trying to generate topology file with the program xtp_map. After I inputted the following command, it replies $ xtp_map -t MD_FILES/npt.tpr -c MD_FILES/PEN0.gro -s mapping.xml -f state.hdf5 ================================================== ======== VOTCA (http://www.votca.org) ======== ==================================================
please submit bugs to https://github.com/votca/votca/issues xtp_map, version 2024-dev gitid: e0a61dbe1 (compiled Feb 13 2023, 20:13:21) an error occurred: Error 'tpr' file format of file 'MD_FILES/npt.tpr' cannot be read or written I am wondering why it replies as this. From the tutorials I got the knowledge and input the command as the tutorials guided me. I checked the authority of the tpr file, and it looks that there were no problems. So I am wondering how to fix this problem. What's more, I assume that tpr file is not necessary in this command. I think that tpr file is the sum of top, gro and mdp file. And I have provided the gro file after -c flag, so I guess that only a top file is needed and what shows in mdp file is not necessary...? I sincerely hope that you can reply when you are not busy. With my greatest gratitude! Best regards, Hengyue Zhang -- 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/AP2AKAD-Fgccc-LbFDNGQKrZ.1.1676301369186.Hmail.3020207336%40tju.edu.cn.
