[CP2K-user] [CP2K:14969] Re: Can cp2k read gromacs's *.gro and *.top files directly?

高奋娥 11408... at qq.com
Fri Mar 19 10:06:00 UTC 2021

Hi Josip,

Thank you for your advice.

在2021年3月19日星期五 UTC+8 下午5:17:12<jos... at gmail.com> 写道:

> In the time, few years ago, when I was trying to do this. There was no 
> other option than to do it manually.
> Josip
> pet, 19. ožu 2021. u 10:12 汤羽 <tang... at gmail.com> napisao je:
>> Maybe you can use Multiwfn to creat an input file for cp2k.
>> 在2021年3月19日星期五 UTC+8 下午3:20:50<11... at qq.com> 写道:
>>> Dear cp2k users,
>>> I am a new user of cp2k.  I would like to use cp2k to calculate an 
>>> example of gromacs. Now I have the *.gro and *.top files of gromacs. Can I 
>>> use CP2K to read GMX's *.gro and *.top files directly? If possible, can 
>>> someone tell me how to use CP2K to read the files directly?
>>> Thanks in advance, 
>>> Fen‘e Gao 
>> -- 
>> You received this message because you are subscribed to the Google Groups 
>> "cp2k" group.
>> To unsubscribe from this group and stop receiving emails from it, send an 
>> email to cp... at googlegroups.com.
>> To view this discussion on the web visit 
>> https://groups.google.com/d/msgid/cp2k/77263c75-f8d0-4b47-9251-fb34b508e8a2n%40googlegroups.com 
>> <https://groups.google.com/d/msgid/cp2k/77263c75-f8d0-4b47-9251-fb34b508e8a2n%40googlegroups.com?utm_medium=email&utm_source=footer>
>> .
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20210319/a5dc2e86/attachment.htm>

More information about the CP2K-user mailing list