[CP2K-user] [CP2K:3665] reaction coordinate constrained MD

[Annesha Debroy]

Hi, I got the average force v/s constraint distance obtained from the 
average Lagrange multiplier. I need the free energy profile. any script to 
perform the thermodynamic integration?

On Monday, June 15, 2015 at 2:34:30 PM UTC+5:30 nin... at gmail.com wrote:

> Hi Sandeep Kumar Reddy,
>
> I read many FAQ in this forum. I noted that you have many experiences in 
> the Thermodynamic Integration.  Would you help me to solve the problem at 
> web site:
>
> https://groups.google.com/forum/#!topic/cp2k/cASE4CtHLhs
>
> Any suggestions is appreciated.
>
> Ning 
>
> 在 2011年12月11日星期日 UTC+8上午2:23:29，Sandeep Kumar Reddy写道：
>
>> From the information you have provided, nothing is clear to me. Which 
>> method would you like to use, umbrella sampling or  Thermodynamic 
>> integration ?
>>
>> If you can tell me this, i may help you.
>>
>>
>> Regards,
>> Sandeep
>>
>>
>> On Sat, Dec 10, 2011 at 8:59 PM, Ross, Sun <sun... at yahoo.com.cn> 
>> wrote:
>>
>>> Hi everybody,
>>> Could anyone tell me how to get free energy with constrained MD?
>>> The input file in &MOTION like this:
>>>
>>>  &CONSTRAINT
>>>   &COLLECTIVE
>>>     COLVAR 1
>>>     INTERMOLECULAR
>>>     TARGET [angstrom] 1.2
>>>     TARGET_GROWTH [angstrom] 0.01
>>>     TARGET_LIMIT [angstrom] 3.0
>>>   &END COLLECTIVE
>>>  &END CONSTRAINT
>>>
>>> Thank you in advance.
>>> Best regards,
>>> sun
>>>
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>>>
>>
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