relaxed PES scan

Li Li leelo... at gmail.com
Mon Mar 18 20:51:52 CET 2013


Dear Marcella,

Thank you so much for the quick reply.  The constrained MD calculation 
works for me.  

Best regards,
Li


On Sunday, March 17, 2013 6:51:53 PM UTC-4, marci wrote:
>
> Dear Li,
>
> I am not sure on what you exactly mean by "relaxed PES scan".
> However, geometry optimizations with constrained collective variables are 
> not possible within cp2k.
> Though, you should easily find input examples for NEB optimizations and 
> for constrained MD calculations.
> These two methods could help you to explore the energy profile along one 
> transformation pathway.
>
> Kind regards
> Marcella
>
> On Saturday, March 16, 2013 9:06:28 PM UTC+1, Li Li wrote:
>>
>> Dear all,
>>
>> I am new to CP2K and I would like to do a relaxed PES scan of a distance 
>> collective variable.  I searched the example input files in the 
>> optimize_input/regtest-1, but I could not find it.  Can some one help me 
>> with this?  I appreciate it very much.
>>
>> Best,
>> Li
>>
>
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