relaxed PES scan
leelo... at gmail.com
Mon Mar 18 20:51:52 CET 2013
Thank you so much for the quick reply. The constrained MD calculation
works for me.
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
> 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.
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