[CP2K-user] Can I call cp2k in some specific steps during all-atom molecular dynamics
xy li
lxxy... at 163.com
Sun Apr 25 11:57:34 UTC 2021
That's OK.We can make a contact by the e-mail,and mine is lxxy... at 163.com
在2021年4月23日星期五 UTC+8 下午1:04:13<59... at qq.com> 写道:
>
> I am a new user of cp2k metoo.Can I add a contact information?
> 在2021年4月23日星期五 UTC+8 上午10:07:15<lx... at 163.com> 写道:
>
>> Dear cp2k users
>> Hi,I am a new user of cp2k.And I'm wondering whether can I select some
>> steps to call cp2k in calculating QM, and in the other steps I still use
>> GROMACS to perform all-atom molecular dynamics.
>> Because I may only have interests in the electron quantities in some
>> steps,and performing cp2k calculation may take lots of time.
>>
>> Thank you so much for your time and I would really appreciate any
>> comments/help on this.
>> kind regards
>> lxy
>>
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20210425/3111075b/attachment.htm>
More information about the CP2K-user
mailing list