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.
