[CP2K-user] [CP2K:17029] Re: QMMM optimization

[Purva Dua]

Thanks for your suggestions. 

Regards
Purva

On Wednesday, 25 May 2022 at 12:31:29 UTC+5:30 Marcella Iannuzzi wrote:

>
>
> Hi, 
>
> USE_GEEP_LIB sets the number of Gaussians for the expansion of the 
> electrostatic potential generated by the MM charges and interacting with 
> the QM density. 
> This is for the method E_COUPL GAUSS
> In general 6 to 8 Gaussians are far enough.
>
> Nothing in the motion section needs to be changed. 
>
> Regards
> Marcella
>
>
>
> On Tuesday, May 24, 2022 at 2:06:03 PM UTC+2 purva... at gmail.com wrote:
>
>> Dear all, 
>>
>> I have done the MD simulation of the whole system (protein + water) using 
>> AMBER and now want to do the QMMM (and not MD) for the simulated system 
>> using cp2k. I have tried to prepare the input file, attached herewith. I 
>> have doubts regarding my input. 
>>
>> 1) Which GEEP LIB is suitable for QMMM 
>> 2) Do the MOTION section correct (similar as the normal optimization)or 
>> needs to be changed
>>
>>  Please give your suggestions about the input, since I am new to cp2k. 
>>
>>
>>

-- 
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 cp2k+unsubscribe at googlegroups.com.
To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/b977acb0-8707-4449-8f83-a99ff8fb6aaan%40googlegroups.com.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20220525/2fb86ada/attachment.htm>