Problem in MC simulation of cyclic molecules (CP2K 3.0)

[William Tao]

You can try with quantum mechanics(quickstep) instead of molecular 
mechanics.
The ring molecules are involved with ring puckering/deformation, which 
needs 
very accurate description.

Or am I wrong, does cp2k support MC with quickstep?

William


在 2017年3月7日星期二 UTC-6下午1:27:22，rober... at gmail.com写道：
>
> It's been almost two months with no reply. Does no one have any idea 
> regarding my problem? I would actually already appreciate if somebody could 
> run the calculation and tell me, if he or she observes the same problem as 
> I do.
>
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