[CP2K:3665] reaction coordinate constrained MD

[ning.zh... at gmail.com]

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 <sunsh... at yahoo.com.cn 
> <javascript:>> 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
>>
>> --
>> You received this message because you are subscribed to the Google Groups 
>> "cp2k" group.
>> To post to this group, send email to cp... at googlegroups.com <javascript:>
>> .
>> To unsubscribe from this group, send email to 
>> cp2k+... at googlegroups.com <javascript:>.
>> For more options, visit this group at 
>> http://groups.google.com/group/cp2k?hl=en.
>>
>>
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20150615/eb8ea26b/attachment.htm>