Let me clarify: when you build votca did it pick up your gromacs install? (Check the cmake output.)
Christoph On Wed, Feb 15, 2023 at 03:17 张恒悦 <[email protected]> wrote: > No, gromacs was compiled independently. I compiled gromacs first then > votca. > > > ---- Replied Message ---- > From Christoph Junghans<[email protected]> <[email protected]> Date > 02/15/2023 > 07:31 To [email protected] Cc Subject Re: [votca] Re: An issue in > generating topology from Gmx file > 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>http://www.votca.org) ======== > ================================================== > > please submit bugs to <https://github.com/votca/votca/issues> > 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> > 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?utm_medium=email&utm_source=footer> > https://groups.google.com/d/msgid/votca/b07d662b-a365-4af9-a0ca-6f323c3fe8dcn%40googlegroups.com > . > -- > Christoph Junghans > Web: <http://www.compphys.de>http://www.compphys.de > -- > Join us on Slack: <https://join.slack.com/t/votca/signup> > 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?utm_medium=email&utm_source=footer> > https://groups.google.com/d/msgid/votca/CAHG27e7io4fNeZoPkEnF10ePU%2BPe5mcmJEUj0UDW9fzznto-dQ%40mail.gmail.com > . > > > > 张恒悦 Hengyue Zhang > 天津大学化工学院 > 地址：天津市津南区海河教育园区雅观路135号天津大学（300354） > School of Chemical Engineering and Technology, Tianjin University > Add: No. 135 Yaguan Rd., Tianjin, P. R. China (300354 > <https://www.google.com/maps/search/Yaguan+Rd.,+Tianjin,+P.+R.+China+(300354?entry=gmail&source=g> > ) > 南开大学化学学院 > 地址：天津市南开区学府街道卫津路94号南开大学（300071） > College of Chemistry, Nankai University > Add: No. 94 Weijin Rd., Tianjin, P. R. China (300071 > <https://www.google.com/maps/search/No.+94+Weijin+Rd.,+Tianjin,+P.+R.+China+(300071?entry=gmail&source=g> > ) > Email: [email protected] / [email protected] > Tel: +86 137 2187 2381 > > -- > 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/AAIAmACoFuIhbYvwyQtf2arF.2.1676452666201.Hmail.3020207336%40tju.edu.cn > <https://groups.google.com/d/msgid/votca/AAIAmACoFuIhbYvwyQtf2arF.2.1676452666201.Hmail.3020207336%40tju.edu.cn?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. 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