query on MM Radii

tarak karmakar tarak... at gmail.com
Mon Sep 7 10:34:16 UTC 2015

Dear All,
I am running a QM/MM simulation with my protein-ligand complex. I have a
query on the MM Radii parameters that are being used in the calculation.

In several example, I notice people are using different parameters (deviate
a little though). An old discussion on the MM Radii is in the following

Lately, I came across a paper [
with the revised covalent radii. Are the parameters present in this paper
good enough to be used in my QM/MM simulations?

[image: Inline image 1]

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20150907/a328be96/attachment.htm>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: image.png
Type: image/png
Size: 52857 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20150907/a328be96/attachment.png>

More information about the CP2K-user mailing list