free energy profile calculation

Jie Zhong dynami... at gmail.com
Wed Nov 16 16:40:46 CET 2016


Thanks for your suggestion. I will try that.

在 2016年11月12日星期六 UTC-6上午3:11:27,Nitish Govindarajan写道:
>
> Hi Jie,
> You can use the plumed sum_hills to create a FES. More info here: 
> http://plumed.github.io/doc-v2.0/user-doc/html/sum_hills.html
>
> On Tuesday, 8 November 2016 16:46:55 UTC+1, Jie Zhong wrote:
>>
>> Hi all,
>>
>> I am trying to get familiar with cp2k metadynamics method. I have 
>> finished the calculation.
>> I was told to use the restart file to plot free energy profile as 
>> function of collective variable. How can I do it?
>> The restart file has been attached.
>> Any suggestion is appreciated.
>>
>> Best
>> Jie
>>
>>
>>
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