Hi, I will take care of the PS, but can you post your other question to [email protected] instead, so that other users can see it too.
Thanks, Christoph On Fri, Jan 6, 2023 at 7:34 AM 张恒悦 <[email protected]> wrote: > > Dear developers, > > I am now operating the QMMM workflow of votca-xtp. When generating and > editing the system.xml file, I found that I need to generate the mps file > with a title <multipoles_n>. I noticed that the mps file can be generated > with the tool molpol. And then I used the command "$ xtp_tools -p molpol -o > molpol.xml" to generate the file molpol.xml. After reading the file, I found > that I needed to fill in the blank of <qmpackage>, and the default choice is > orca. However, I use Gaussian more. So I am wondering what should I type if I > use Gaussian, gaussian or g09 or else? And I am also doubtful that what a > role <qmpackage> takes in this calculation since I guess that votca is not > going to invoke other programms like gaussian or orca...? > I sincerely hope that you can reply me when you are free. With my greatest > gratitude! > > Best regards. Good night from UTC+8. :-) > > P.S. > The first line of the file > /share/xtp-tutorials/GROMACS/Methane/MP_FILES/Methane_n.mps reads > ! GENERATED BY VOTCA::CTP::MOLPOL (OPTIMIZED) > But I guess that it's not proper to show this for ctp doesn't exist in the > latest version and It will be better if it is changed as "GENERATED BY > VOTCA::XTP::TOOLS::MOLPOL" or so. > > > 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 > -- 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/CAHG27e7TEJ2KSgpHOwCiWoKXBQaky49vPG1XL%3Dq1BqXZubFD7A%40mail.gmail.com.
