rusta... at gmail.com
Wed Oct 23 17:23:16 CEST 2013
Sorry, ALMO EDA and CTA code is not fully functional yet. I expect it will
be available by the end of this year.
On Wednesday, October 23, 2013 6:32:44 AM UTC-7, Marko Melander wrote:
> from what I've understood, the ALMO based energy decomposition analysis
> has been implemented in CP2K. Is this also available in the SVN repository?
> And if so, are there documentation/examples available (I couldn't find
> these from the regtest)?
> Another question: Has the ALMO charge transfer analysis been implemented?
> I would be happy test and use both EDA and CTA in CP2K.
> Best regard,
> Marko Meladner
> On Wednesday, October 23, 2013 9:34:48 AM UTC+3, Rustam wrote:
>> I have tried. So far, unsuccessfully. ALMO SCF is designed for molecular
>> systems, i.e. for weakly-interacting fragments. It will not work if
>> boundaries between fragments cross covalent bonds. The SCF will not
>> On Tuesday, October 22, 2013 10:07:01 PM UTC-7, Joe Greenstone wrote:
>>> Thanks, Rustam.
>>> > 1. assign unique molecule names (MOL1, MOL2, MOL3) to split large
>>> molecules into smaller ones
>>> Has someone tried this for a protein molecule? If so, what strategy was
>>> used to split the molecule into smaller ones?
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