That option will use a built-in version of gromacs and not the one you had compiled yourself, but whatever works for you. My guess is, you didn't build gromacs with -DGMX_INSTALL_LEGACY_API=ON and hence VOTCA didn't pick it up.
Christoph On Thu, Feb 16, 2023 at 9:32 AM 张恒悦 <[email protected]> wrote: > > Hi Christoph, > > I guess that I figure out what you mean. I compiled votca again with the flag > -DBUILD_OWN_GROMACS=ON, and this time this command worked well. > Feeling sry for my poor English! Thx a lot! > > Best regards, > Hengyue Zhang > > 发件人：Christoph Junghans <[email protected]> > 发送日期：2023-02-16 00:47:16 > 收件人：[email protected] > 主题：Re: [votca] Re: An issue in generating topology from Gmx file > > 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]> 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) ======== >> ================================================== >> >> 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. >> -- >> 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. >> >> >> >> 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) >> 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) >> 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. > > -- > 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/CAHG27e7DKO8FvBQpKNbaXhAedAcfKBRZP4%2B%3D7MCV0G6pkYuCpQ%40mail.gmail.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/ALwAHwBFFqokuXMFRGGvzarm.2.1676561546469.Hmail.3020207336%40tju.edu.cn. -- 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/CAHG27e4R5mQ7aviwOgmv7Cc5s-4Hkc5Bpm0J9_dM4jz%2BzXDWdg%40mail.gmail.com.
