[gmx-users] Electron density using g_density
ramezanpour.mohsen at gmail.com
Tue Jan 16 17:37:42 CET 2018
Dear Gromacs users,
In the man page of g_density for calculation of electron density, it is
"The number of electrons for each atom is modified by its atomic partial
In some publications, it seems the authors just took the atomic number as
the number of electrons for each atom name.
For instance, for POPC: they took N=7, P=15, O=8, C=6, and H=1
In some others, they did not consider the partial charge.
For instance, for POPC: they took N = 6, P = 16 and all the O atoms = 8,
C=6, and H=1
So, I was wondering which approach do you think is better?
Will the difference between these approaches matter for making conclusions?
Thanks in advance for your comments and replies
*Rewards work better than punishment ...*
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