[CP2K:6299] MM-Radii for QMMM

Teodoro Laino teodor... at gmail.com
Wed Mar 25 15:48:39 UTC 2015

MM radii are just covalent radii (it’s very well explained in few papers).
Find a table with covalent radii and you’ll have solved your problem (that’s what the mentioned script was doing)...


> On 25 Mar 2015, at 15:29, Joshua Carr <jkenne... at gmail.com> wrote:
> I am having the same problem! I need to define radii for some new atom types, and I have no idea how to do so. Someone help, please!
> Josh Carr
> On Thursday, March 12, 2015 at 8:34:33 AM UTC-5, Kristof wrote:
> Hi all, 
> I am trying to set up a QMMM simulation, for which I will need the covalent radii for the electrostatic coupling.
> I found some old mails in this list that mentioned a "covalent_radii.pl <http://covalent_radii.pl/>" script that is supposed to yield those. It is supposed to be in the files section of this group.
> However, I cannot find it (I can't find the files section for that matter), can someone please help me out?
> Best,
> Kristof
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