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

高奋娥 11408... at qq.com
Fri Mar 19 09:56:39 UTC 2021


Thank you very much. I will try it according to your suggestions.
在2021年3月19日星期五 UTC+8 下午5:12:45<tang... at gmail.com> 写道:

> 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 
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