Quick question, is VOTCA compiled the gromacs support? Christoph
On Tue, Feb 14, 2023 at 10:51 Victor Zh <[email protected]> wrote: > I am the one who prompted this issue yesterday. I'd like to provide the > files to describe my issue better. > Thanks a lot, the developers! > > Hengyue Zhang > > 在2023年2月13日星期一 UTC+8 23:16:13<张恒悦> 写道： > >> 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/b07d662b-a365-4af9-a0ca-6f323c3fe8dcn%40googlegroups.com > <https://groups.google.com/d/msgid/votca/b07d662b-a365-4af9-a0ca-6f323c3fe8dcn%40googlegroups.com?utm_medium=email&utm_source=footer> > . > -- Christoph Junghans Web: http://www.compphys.de -- 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/CAHG27e7io4fNeZoPkEnF10ePU%2BPe5mcmJEUj0UDW9fzznto-dQ%40mail.gmail.com.
