[gmx-users] amide partial charges in G56A3
yujan2007 at gmail.com
Wed Apr 13 15:39:30 CEST 2011
The amide partial charges in the share folder of gromacs G56A3ff is as
H H: +0.280 N: -0.280
| C: -0.380 O: -0.380
C-N-C-C other C : 0.000
I guess all protein people use partial charges of amide like above because
it is in the forcefield file? I am wondering where are those numbers come
from? Any reference will be great!
(I know in Justin Lemkul 2010 paper he discusses about the partial charges
of amide. I am curious about how gromacs sign those numbers. It must be good
although different form gaussian calculations.)
Thank you for your time!
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