[CP2K-user] [CP2K:19880] Re: How to perform metadynamic post-processing

[Saurabh Negi]

Hello can you please explain this to me 

1. According to this  F(s)=−kBTlogN(s) 

Is it always true that the free energy will be positive?
as N(S) probablity will be less than 0 and it's log will be negative 

2. I am getting different free energy curve from graph.psmp and manually by 
creating histogram. 

Thank you.

On Friday, September 1, 2023 at 12:28:11 PM UTC+5:30 Marcella Iannuzzi 
wrote:

> Dear Yuqi Wang, 
>
> The post processing code graph is compiled together with cp2k, and the 
> executable is located in the same folder as the cp2k executable. 
> A list of available arguments for running the code is provided by just 
> running it without any argument. 
>
> Regards
> Marcella
>
> On Thursday, August 31, 2023 at 4:01:13 PM UTC+2 Yuqi wang wrote:
>
>> Dear all:
>>
>> I got cp2k-HILLS.metadynLog and cp2k-COLVAR.metadynLog after performing 
>> metadynamic calculations. I want to draw a 2D plot related to CV through 
>> these two files. After I checked related content on the Internet, many 
>> pointed to graph.popt. But I didn't find any relevant introduction in the 
>> manual or official website. I would like to know where to find this part 
>> and how to use this to draw 2D plots.
>>
>> Thank you for any help.
>>
>> Best,
>> Yuqi Wang
>>
>

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