Problem in MC simulation of cyclic molecules (CP2K 3.0)

William Tao ywta... at
Wed Mar 8 14:37:31 UTC 2017

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

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


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.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <>

More information about the CP2K-user mailing list