Re: A issue about xtp_tools molpol

[Christoph Junghans]

Hi,

I will take care of the PS, but can you post your other question to
vo...@googlegroups.com instead, so that other users can see it too.

Thanks,

Christoph

On Fri, Jan 6, 2023 at 7:34 AM 张恒悦 <pds...@tju.edu.cn> 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: pds...@tju.edu.cn / pds...@mail.nankai.edu.cn
> Tel: +86 137 2187 2381
>


--
Christoph Junghans
Web: http://www.compphys.de